1-[7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-[6-(phenylcarbamothioylamino)naphthalen-1-yl]urea;1-[7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-[6-(phenylcarbamoylamino)naphthalen-1-yl]urea

C58H50Cl2F4N8O5S — CID 159335997

IUPAC1-[7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-[6-(phenylcarbamothioylamino)naphthalen-1-yl]urea;1-[7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-[6-(phenylcarbamoylamino)naphthalen-1-yl]urea
SMILESO=C(Nc1cccc2cc(NC(=S)Nc3ccccc3)ccc12)NC1CC(CF)(CF)Oc2cc(Cl)ccc21.O=C(Nc1ccccc1)Nc1ccc2c(NC(=O)NC3CC(CF)(CF)Oc4cc(Cl)ccc43)cccc2c1
InChIInChI=1S/C29H25ClF2N4O3.C29H25ClF2N4O2S/c30-19-9-11-23-25(15-29(16-31,17-32)39-26(23)14-19)36-28(38)35-24-8-4-5-18-13-21(10-12-22(18)24)34-27(37)33-20-6-2-1-3-7-20;30-19-9-11-23-25(15-29(16-31,17-32)38-26(23)14-19)36-27(37)35-24-8-4-5-18-13-21(10-12-22(18)24)34-28(39)33-20-6-2-1-3-7-20/h1-14,25H,15-17H2,(H2,33,34,37)(H2,35,36,38);1-14,25H,15-17H2,(H2,33,34,39)(H2,35,36,37)
InChIKeyLFNROTRYCRIELK-UHFFFAOYSA-N
MW1118.05 g/mol
LogP15.09
Rot. Bonds12

About 1-[7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-[6-(phenylcarbamothioylamino)naphthalen-1-yl]urea;1-[7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-[6-(phenylcarbamoylamino)naphthalen-1-yl]urea

1-[7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-[6-(phenylcarbamothioylamino)naphthalen-1-yl]urea;1-[7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-[6-(phenylcarbamoylamino)naphthalen-1-yl]urea (PubChem CID 159335997) has the molecular formula C58H50Cl2F4N8O5S and a molecular weight of 1118.05 g/mol. Its IUPAC name is 1-[7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-[6-(phenylcarbamothioylamino)naphthalen-1-yl]urea;1-[7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-[6-(phenylcarbamoylamino)naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-[6-(phenylcarbamothioylamino)naphthalen-1-yl]urea;1-[7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-[6-(phenylcarbamoylamino)naphthalen-1-yl]urea
PubChem CID159335997
Molecular FormulaC58H50Cl2F4N8O5S
Molecular Weight1118.05 g/mol
Exact Mass1116.29
IUPAC Name1-[7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-[6-(phenylcarbamothioylamino)naphthalen-1-yl]urea;1-[7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-[6-(phenylcarbamoylamino)naphthalen-1-yl]urea
SMILESO=C(Nc1cccc2cc(NC(=S)Nc3ccccc3)ccc12)NC1CC(CF)(CF)Oc2cc(Cl)ccc21.O=C(Nc1ccccc1)Nc1ccc2c(NC(=O)NC3CC(CF)(CF)Oc4cc(Cl)ccc43)cccc2c1
InChIInChI=1S/C29H25ClF2N4O3.C29H25ClF2N4O2S/c30-19-9-11-23-25(15-29(16-31,17-32)39-26(23)14-19)36-28(38)35-24-8-4-5-18-13-21(10-12-22(18)24)34-27(37)33-20-6-2-1-3-7-20;30-19-9-11-23-25(15-29(16-31,17-32)38-26(23)14-19)36-27(37)35-24-8-4-5-18-13-21(10-12-22(18)24)34-28(39)33-20-6-2-1-3-7-20/h1-14,25H,15-17H2,(H2,33,34,37)(H2,35,36,38);1-14,25H,15-17H2,(H2,33,34,39)(H2,35,36,37)
InChIKeyLFNROTRYCRIELK-UHFFFAOYSA-N
XLogP15.09
TPSA165.91 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001118.05
LogP ≤ 515.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-[6-(phenylcarbamothioylamino)naphthalen-1-yl]urea;1-[7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-[6-(phenylcarbamoylamino)naphthalen-1-yl]urea with MolForge

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Related Compounds

1-[(4R)-7-chloro-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
CID 25263543
1-[(4R)-7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(6-chloro-3-methylisoquinolin-5-yl)urea
CID 118711978
1-[(2R,4R)-7-chloro-2-(fluoromethyl)-2-methyl-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea
CID 71612293
1-[(4R)-8-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
CID 46191504
1-(4-chlorophenyl)-3-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]urea
CID 100690269
1-(4-chlorophenyl)-3-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100642276
1-naphthalen-1-yl-3-[4-(naphthalen-1-ylcarbamoylamino)phenyl]urea
CID 23966866
1-(4-chlorophenyl)-3-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]urea
CID 94052781
1-(4-chlorophenyl)-3-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719343
1-naphthalen-1-yl-3-phenylthiourea
CID 828128
1-[(2S,4R)-2-(fluoromethyl)-2-methyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
CID 45381057
1-(6-hydroxynaphthalen-1-yl)-3-naphthalen-2-ylurea
CID 91060621

Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-[6-(phenylcarbamothioylamino)naphthalen-1-yl]urea;1-[7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-[6-(phenylcarbamoylamino)naphthalen-1-yl]urea?
The IUPAC name of 1-[7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-[6-(phenylcarbamothioylamino)naphthalen-1-yl]urea;1-[7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-[6-(phenylcarbamoylamino)naphthalen-1-yl]urea (CID 159335997) is 1-[7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-[6-(phenylcarbamothioylamino)naphthalen-1-yl]urea;1-[7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-[6-(phenylcarbamoylamino)naphthalen-1-yl]urea.
What is the SMILES notation for 1-[7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-[6-(phenylcarbamothioylamino)naphthalen-1-yl]urea;1-[7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-[6-(phenylcarbamoylamino)naphthalen-1-yl]urea?
The canonical SMILES for 1-[7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-[6-(phenylcarbamothioylamino)naphthalen-1-yl]urea;1-[7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-[6-(phenylcarbamoylamino)naphthalen-1-yl]urea is O=C(Nc1cccc2cc(NC(=S)Nc3ccccc3)ccc12)NC1CC(CF)(CF)Oc2cc(Cl)ccc21.O=C(Nc1ccccc1)Nc1ccc2c(NC(=O)NC3CC(CF)(CF)Oc4cc(Cl)ccc43)cccc2c1.
What is the InChIKey of 1-[7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-[6-(phenylcarbamothioylamino)naphthalen-1-yl]urea;1-[7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-[6-(phenylcarbamoylamino)naphthalen-1-yl]urea?
The InChIKey is LFNROTRYCRIELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF2N4O3.C29H25ClF2N4O2S/c30-19-9-11-23-25(15-29(16-31,17-32)39-26(23)14-19)36-28(38)35-24-8-4-5-18-13-21(10-12-22(18)24)34-27(37)33-20-6-2-1-3-7-20;30-19-9-11-23-25(15-29(16-31,17-32)38-26(23)14-19)36-27(37)35-24-8-4-5-18-13-21(10-12-22(18)24)34-28(39)33-20-6-2-1-3-7-20/h1-14,25H,15-17H2,(H2,33,34,37)(H2,35,36,38);1-14,25H,15-17H2,(H2,33,34,39)(H2,35,36,37).
What are the key properties of 1-[7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-[6-(phenylcarbamothioylamino)naphthalen-1-yl]urea;1-[7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-[6-(phenylcarbamoylamino)naphthalen-1-yl]urea?
1-[7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-[6-(phenylcarbamothioylamino)naphthalen-1-yl]urea;1-[7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-[6-(phenylcarbamoylamino)naphthalen-1-yl]urea has a molecular weight of 1118.05 g/mol, XLogP of 15.09, 12 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-[6-(phenylcarbamothioylamino)naphthalen-1-yl]urea;1-[7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-[6-(phenylcarbamoylamino)naphthalen-1-yl]urea is sourced from PubChem (CID 159335997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).