ethyl N-[4-[(4-cyanophenyl)carbamothioylamino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]carbamate

C22H24N4O3S — CID 162663035

IUPACethyl N-[4-[(4-cyanophenyl)carbamothioylamino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)C(NC(=S)Nc1ccc(C#N)cc1)CC(C)(C)O2
InChIInChI=1S/C22H24N4O3S/c1-4-28-21(27)25-16-9-10-19-17(11-16)18(12-22(2,3)29-19)26-20(30)24-15-7-5-14(13-23)6-8-15/h5-11,18H,4,12H2,1-3H3,(H,25,27)(H2,24,26,30)
InChIKeySRDOBFYRIDRJEX-UHFFFAOYSA-N
MW424.53 g/mol
LogP4.72
Rot. Bonds4

About ethyl N-[4-[(4-cyanophenyl)carbamothioylamino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]carbamate

ethyl N-[4-[(4-cyanophenyl)carbamothioylamino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]carbamate (PubChem CID 162663035) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is ethyl N-[4-[(4-cyanophenyl)carbamothioylamino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[(4-cyanophenyl)carbamothioylamino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]carbamate
PubChem CID162663035
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Nameethyl N-[4-[(4-cyanophenyl)carbamothioylamino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)C(NC(=S)Nc1ccc(C#N)cc1)CC(C)(C)O2
InChIInChI=1S/C22H24N4O3S/c1-4-28-21(27)25-16-9-10-19-17(11-16)18(12-22(2,3)29-19)26-20(30)24-15-7-5-14(13-23)6-8-15/h5-11,18H,4,12H2,1-3H3,(H,25,27)(H2,24,26,30)
InChIKeySRDOBFYRIDRJEX-UHFFFAOYSA-N
XLogP4.72
TPSA95.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[4-[(4-chlorophenyl)carbamoylamino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]carbamate
CID 162644459
1-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-cyanophenyl)thiourea
CID 87928673
N-[(4S)-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 144805024
1-pyridin-4-yl-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133215895
1-(3,4-dimethylphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155102
1-(3-ethoxyphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155141
1-(3,4-dimethylphenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100720623
1-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-nitrophenyl)thiourea
CID 11604515
1-(4-bromophenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100720746
ethyl 3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate
CID 100722902
1-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylthiourea
CID 99997514
ethyl 2-chloro-5-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]benzoate
CID 133216093

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[(4-cyanophenyl)carbamothioylamino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]carbamate?
The IUPAC name of ethyl N-[4-[(4-cyanophenyl)carbamothioylamino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]carbamate (CID 162663035) is ethyl N-[4-[(4-cyanophenyl)carbamothioylamino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]carbamate.
What is the SMILES notation for ethyl N-[4-[(4-cyanophenyl)carbamothioylamino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]carbamate?
The canonical SMILES for ethyl N-[4-[(4-cyanophenyl)carbamothioylamino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]carbamate is CCOC(=O)Nc1ccc2c(c1)C(NC(=S)Nc1ccc(C#N)cc1)CC(C)(C)O2.
What is the InChIKey of ethyl N-[4-[(4-cyanophenyl)carbamothioylamino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]carbamate?
The InChIKey is SRDOBFYRIDRJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-4-28-21(27)25-16-9-10-19-17(11-16)18(12-22(2,3)29-19)26-20(30)24-15-7-5-14(13-23)6-8-15/h5-11,18H,4,12H2,1-3H3,(H,25,27)(H2,24,26,30).
What are the key properties of ethyl N-[4-[(4-cyanophenyl)carbamothioylamino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]carbamate?
ethyl N-[4-[(4-cyanophenyl)carbamothioylamino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]carbamate has a molecular weight of 424.53 g/mol, XLogP of 4.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[(4-cyanophenyl)carbamothioylamino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]carbamate is sourced from PubChem (CID 162663035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).