1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-dimethylphenyl)ethyl]thiourea

C19H21N3S — CID 100729537

IUPAC1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-dimethylphenyl)ethyl]thiourea
SMILESCc1ccc([C@H](C)NC(=S)Nc2ccc(CC#N)cc2)cc1C
InChIInChI=1S/C19H21N3S/c1-13-4-7-17(12-14(13)2)15(3)21-19(23)22-18-8-5-16(6-9-18)10-11-20/h4-9,12,15H,10H2,1-3H3,(H2,21,22,23)/t15-/m0/s1
InChIKeyAPFINUKUEAHTIE-HNNXBMFYSA-N
MW323.47 g/mol
LogP4.42
Rot. Bonds4

About 1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-dimethylphenyl)ethyl]thiourea

1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-dimethylphenyl)ethyl]thiourea (PubChem CID 100729537) has the molecular formula C19H21N3S and a molecular weight of 323.47 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-dimethylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-dimethylphenyl)ethyl]thiourea
PubChem CID100729537
Molecular FormulaC19H21N3S
Molecular Weight323.47 g/mol
Exact Mass323.15
IUPAC Name1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-dimethylphenyl)ethyl]thiourea
SMILESCc1ccc([C@H](C)NC(=S)Nc2ccc(CC#N)cc2)cc1C
InChIInChI=1S/C19H21N3S/c1-13-4-7-17(12-14(13)2)15(3)21-19(23)22-18-8-5-16(6-9-18)10-11-20/h4-9,12,15H,10H2,1-3H3,(H2,21,22,23)/t15-/m0/s1
InChIKeyAPFINUKUEAHTIE-HNNXBMFYSA-N
XLogP4.42
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.47
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-dimethylphenyl)propyl]thiourea
CID 100731065
1-[4-(cyanomethyl)phenyl]-3-[1-(2,5-dimethylphenyl)ethyl]thiourea
CID 133154409
1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea
CID 100743113
1-[1-(3,4-dimethylphenyl)ethyl]-3-phenylthiourea
CID 19674967
1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-ethoxyphenyl)thiourea
CID 19675005
1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 133216429
1-(3,4-dimethoxyphenyl)-3-[(1R)-1-(3,4-dimethylphenyl)ethyl]thiourea
CID 978145
1-[4-(cyanomethyl)phenyl]-3-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 133155047
1-[(1R)-1-(4-bromophenyl)ethyl]-3-(3,4-dimethylphenyl)thiourea
CID 8654384
1-(4-cyclopentyloxyphenyl)-3-[(1R)-1-(3,4-dimethylphenyl)ethyl]thiourea
CID 100730197
1-(4-cyclopentyloxyphenyl)-3-[1-(3,4-dimethylphenyl)ethyl]thiourea
CID 133216431
1-tert-butyl-3-[4-(cyanomethyl)phenyl]thiourea
CID 100582036

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-dimethylphenyl)ethyl]thiourea?
The IUPAC name of 1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-dimethylphenyl)ethyl]thiourea (CID 100729537) is 1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-dimethylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-dimethylphenyl)ethyl]thiourea?
The canonical SMILES for 1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-dimethylphenyl)ethyl]thiourea is Cc1ccc([C@H](C)NC(=S)Nc2ccc(CC#N)cc2)cc1C.
What is the InChIKey of 1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-dimethylphenyl)ethyl]thiourea?
The InChIKey is APFINUKUEAHTIE-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21N3S/c1-13-4-7-17(12-14(13)2)15(3)21-19(23)22-18-8-5-16(6-9-18)10-11-20/h4-9,12,15H,10H2,1-3H3,(H2,21,22,23)/t15-/m0/s1.
What are the key properties of 1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-dimethylphenyl)ethyl]thiourea?
1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-dimethylphenyl)ethyl]thiourea has a molecular weight of 323.47 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-dimethylphenyl)ethyl]thiourea is sourced from PubChem (CID 100729537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).