1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-(2-methoxyethyl)thiourea

C18H18ClN3OS — CID 7831004

IUPAC1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)Nc1ccc([C@H](C#N)c2ccccc2)c(Cl)c1
InChIInChI=1S/C18H18ClN3OS/c1-23-10-9-21-18(24)22-14-7-8-15(17(19)11-14)16(12-20)13-5-3-2-4-6-13/h2-8,11,16H,9-10H2,1H3,(H2,21,22,24)/t16-/m1/s1
InChIKeyMCQAZCVZKDTTFM-MRXNPFEDSA-N
MW359.88 g/mol
LogP3.93
Rot. Bonds6

About 1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-(2-methoxyethyl)thiourea

1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-(2-methoxyethyl)thiourea (PubChem CID 7831004) has the molecular formula C18H18ClN3OS and a molecular weight of 359.88 g/mol. Its IUPAC name is 1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-(2-methoxyethyl)thiourea
PubChem CID7831004
Molecular FormulaC18H18ClN3OS
Molecular Weight359.88 g/mol
Exact Mass359.09
IUPAC Name1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)Nc1ccc([C@H](C#N)c2ccccc2)c(Cl)c1
InChIInChI=1S/C18H18ClN3OS/c1-23-10-9-21-18(24)22-14-7-8-15(17(19)11-14)16(12-20)13-5-3-2-4-6-13/h2-8,11,16H,9-10H2,1H3,(H2,21,22,24)/t16-/m1/s1
InChIKeyMCQAZCVZKDTTFM-MRXNPFEDSA-N
XLogP3.93
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]carbamothioylamino]butanoate
CID 9094173
1-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-3-[(2R)-2-hydroxypropyl]urea
CID 124623537
1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-[(2S)-2-hydroxypropyl]urea
CID 124623536
N-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-2,6-difluorobenzamide
CID 40649204
1-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea
CID 136554205
2-(4-acetylphenoxy)-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]acetamide
CID 46479747
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 55727357
1-(3,5-dichlorophenyl)-3-(2-methoxyethyl)thiourea
CID 8658308
1-(3,4-diethoxyphenyl)-3-(2-methoxyethyl)thiourea
CID 8660360
1-(2,6-dichlorophenyl)-3-(2-methoxyethyl)thiourea
CID 8657463
1-(3,4-dimethylphenyl)-3-[3-[(1R)-1-phenylethoxy]propyl]thiourea
CID 8559853
2-bromo-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-5-fluorobenzamide
CID 55727326

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-(2-methoxyethyl)thiourea (CID 7831004) is 1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-(2-methoxyethyl)thiourea is COCCNC(=S)Nc1ccc([C@H](C#N)c2ccccc2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-(2-methoxyethyl)thiourea?
The InChIKey is MCQAZCVZKDTTFM-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18ClN3OS/c1-23-10-9-21-18(24)22-14-7-8-15(17(19)11-14)16(12-20)13-5-3-2-4-6-13/h2-8,11,16H,9-10H2,1H3,(H2,21,22,24)/t16-/m1/s1.
What are the key properties of 1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-(2-methoxyethyl)thiourea?
1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-(2-methoxyethyl)thiourea has a molecular weight of 359.88 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 7831004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).