methyl 4-[[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]carbamothioylamino]butanoate

C20H20ClN3O2S — CID 9094173

IUPACmethyl 4-[[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]carbamothioylamino]butanoate
SMILESCOC(=O)CCCNC(=S)Nc1ccc([C@@H](C#N)c2ccccc2)c(Cl)c1
InChIInChI=1S/C20H20ClN3O2S/c1-26-19(25)8-5-11-23-20(27)24-15-9-10-16(18(21)12-15)17(13-22)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17H,5,8,11H2,1H3,(H2,23,24,27)/t17-/m0/s1
InChIKeyOYJKLMIYPKIXSG-KRWDZBQOSA-N
MW401.92 g/mol
LogP4.24
Rot. Bonds7

About methyl 4-[[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]carbamothioylamino]butanoate

methyl 4-[[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]carbamothioylamino]butanoate (PubChem CID 9094173) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is methyl 4-[[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]carbamothioylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]carbamothioylamino]butanoate
PubChem CID9094173
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC Namemethyl 4-[[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]carbamothioylamino]butanoate
SMILESCOC(=O)CCCNC(=S)Nc1ccc([C@@H](C#N)c2ccccc2)c(Cl)c1
InChIInChI=1S/C20H20ClN3O2S/c1-26-19(25)8-5-11-23-20(27)24-15-9-10-16(18(21)12-15)17(13-22)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17H,5,8,11H2,1H3,(H2,23,24,27)/t17-/m0/s1
InChIKeyOYJKLMIYPKIXSG-KRWDZBQOSA-N
XLogP4.24
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-(2-methoxyethyl)thiourea
CID 7831004
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
methyl 4-[(4-amino-3,5-dichlorophenyl)carbamothioylamino]butanoate
CID 9053925
1-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea
CID 136554205
methyl 6-[(3,5-dichlorophenyl)carbamothioylamino]hexanoate
CID 8658320
2-(4-acetylphenoxy)-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]acetamide
CID 46479747
N-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-2,6-difluorobenzamide
CID 40649204
methyl 6-[(phenylcarbamothioylamino)carbamothioylamino]hexanoate
CID 8618429
1-(3,4-dimethylphenyl)-3-[3-[(1R)-1-phenylethoxy]propyl]thiourea
CID 8559853
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 55727357
2-bromo-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-5-fluorobenzamide
CID 55727326

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]carbamothioylamino]butanoate?
The IUPAC name of methyl 4-[[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]carbamothioylamino]butanoate (CID 9094173) is methyl 4-[[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]carbamothioylamino]butanoate.
What is the SMILES notation for methyl 4-[[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]carbamothioylamino]butanoate?
The canonical SMILES for methyl 4-[[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]carbamothioylamino]butanoate is COC(=O)CCCNC(=S)Nc1ccc([C@@H](C#N)c2ccccc2)c(Cl)c1.
What is the InChIKey of methyl 4-[[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]carbamothioylamino]butanoate?
The InChIKey is OYJKLMIYPKIXSG-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c1-26-19(25)8-5-11-23-20(27)24-15-9-10-16(18(21)12-15)17(13-22)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17H,5,8,11H2,1H3,(H2,23,24,27)/t17-/m0/s1.
What are the key properties of methyl 4-[[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]carbamothioylamino]butanoate?
methyl 4-[[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]carbamothioylamino]butanoate has a molecular weight of 401.92 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]carbamothioylamino]butanoate is sourced from PubChem (CID 9094173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).