1-[3,5-bis(1,1-difluoroethyl)phenyl]-3-(6-oxohexyl)thiourea

C17H22F4N2OS — CID 170054217

IUPAC1-[3,5-bis(1,1-difluoroethyl)phenyl]-3-(6-oxohexyl)thiourea
SMILESCC(F)(F)c1cc(NC(=S)NCCCCCC=O)cc(C(C)(F)F)c1
InChIInChI=1S/C17H22F4N2OS/c1-16(18,19)12-9-13(17(2,20)21)11-14(10-12)23-15(25)22-7-5-3-4-6-8-24/h8-11H,3-7H2,1-2H3,(H2,22,23,25)
InChIKeyZFYIYZVSDCEOFG-UHFFFAOYSA-N
MW378.44 g/mol
LogP4.96
Rot. Bonds9

About 1-[3,5-bis(1,1-difluoroethyl)phenyl]-3-(6-oxohexyl)thiourea

1-[3,5-bis(1,1-difluoroethyl)phenyl]-3-(6-oxohexyl)thiourea (PubChem CID 170054217) has the molecular formula C17H22F4N2OS and a molecular weight of 378.44 g/mol. Its IUPAC name is 1-[3,5-bis(1,1-difluoroethyl)phenyl]-3-(6-oxohexyl)thiourea.

Molecular Properties

Compound Name1-[3,5-bis(1,1-difluoroethyl)phenyl]-3-(6-oxohexyl)thiourea
PubChem CID170054217
Molecular FormulaC17H22F4N2OS
Molecular Weight378.44 g/mol
Exact Mass378.14
IUPAC Name1-[3,5-bis(1,1-difluoroethyl)phenyl]-3-(6-oxohexyl)thiourea
SMILESCC(F)(F)c1cc(NC(=S)NCCCCCC=O)cc(C(C)(F)F)c1
InChIInChI=1S/C17H22F4N2OS/c1-16(18,19)12-9-13(17(2,20)21)11-14(10-12)23-15(25)22-7-5-3-4-6-8-24/h8-11H,3-7H2,1-2H3,(H2,22,23,25)
InChIKeyZFYIYZVSDCEOFG-UHFFFAOYSA-N
XLogP4.96
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]-3-(7,7-dimethyl-6-oxooctyl)thiourea
CID 166152877
1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)thiourea
CID 127087910
1-[2-[bis[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]ethyl]amino]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 56590537
[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenylethyl]-[[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenylethyl]amino]-(10-oxodecylamino)methylidene]azanium
CID 102130365
1-(4-fluorophenyl)-3-[12-[(4-fluorophenyl)carbamothioylamino]dodecyl]thiourea
CID 4549456
tert-butyl N-[6-[(4-fluorophenyl)carbamothioylamino]hexyl]carbamate
CID 87779571
1-[(Z)-octadec-9-enyl]-3-phenylthiourea
CID 155242561
1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea
CID 3094104
N-[3,5-bis(trifluoromethyl)phenyl]-2-(butylamino)-2-sulfanylideneacetamide
CID 17385638
1-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butylthiourea
CID 2797638
1-(3,5-dichlorophenyl)-3-pentylthiourea
CID 3716140
methyl 6-[(3,5-dichlorophenyl)carbamothioylamino]hexanoate
CID 8658320

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(1,1-difluoroethyl)phenyl]-3-(6-oxohexyl)thiourea?
The IUPAC name of 1-[3,5-bis(1,1-difluoroethyl)phenyl]-3-(6-oxohexyl)thiourea (CID 170054217) is 1-[3,5-bis(1,1-difluoroethyl)phenyl]-3-(6-oxohexyl)thiourea.
What is the SMILES notation for 1-[3,5-bis(1,1-difluoroethyl)phenyl]-3-(6-oxohexyl)thiourea?
The canonical SMILES for 1-[3,5-bis(1,1-difluoroethyl)phenyl]-3-(6-oxohexyl)thiourea is CC(F)(F)c1cc(NC(=S)NCCCCCC=O)cc(C(C)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(1,1-difluoroethyl)phenyl]-3-(6-oxohexyl)thiourea?
The InChIKey is ZFYIYZVSDCEOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F4N2OS/c1-16(18,19)12-9-13(17(2,20)21)11-14(10-12)23-15(25)22-7-5-3-4-6-8-24/h8-11H,3-7H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-[3,5-bis(1,1-difluoroethyl)phenyl]-3-(6-oxohexyl)thiourea?
1-[3,5-bis(1,1-difluoroethyl)phenyl]-3-(6-oxohexyl)thiourea has a molecular weight of 378.44 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(1,1-difluoroethyl)phenyl]-3-(6-oxohexyl)thiourea is sourced from PubChem (CID 170054217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).