methyl (2S)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]-3-(4-nitrophenyl)propanoate

C18H17ClN2O4S — CID 12044227

IUPACmethyl (2S)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]-3-(4-nitrophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=S)c1c(C)cccc1Cl
InChIInChI=1S/C18H17ClN2O4S/c1-11-4-3-5-14(19)16(11)17(26)20-15(18(22)25-2)10-12-6-8-13(9-7-12)21(23)24/h3-9,15H,10H2,1-2H3,(H,20,26)/t15-/m0/s1
InChIKeyFTHZWBGNOBWACY-HNNXBMFYSA-N
MW392.86 g/mol
LogP3.61
Rot. Bonds6

About methyl (2S)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]-3-(4-nitrophenyl)propanoate

methyl (2S)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]-3-(4-nitrophenyl)propanoate (PubChem CID 12044227) has the molecular formula C18H17ClN2O4S and a molecular weight of 392.86 g/mol. Its IUPAC name is methyl (2S)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]-3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]-3-(4-nitrophenyl)propanoate
PubChem CID12044227
Molecular FormulaC18H17ClN2O4S
Molecular Weight392.86 g/mol
Exact Mass392.06
IUPAC Namemethyl (2S)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]-3-(4-nitrophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=S)c1c(C)cccc1Cl
InChIInChI=1S/C18H17ClN2O4S/c1-11-4-3-5-14(19)16(11)17(26)20-15(18(22)25-2)10-12-6-8-13(9-7-12)21(23)24/h3-9,15H,10H2,1-2H3,(H,20,26)/t15-/m0/s1
InChIKeyFTHZWBGNOBWACY-HNNXBMFYSA-N
XLogP3.61
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(4-aminophenyl)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]propanoate
CID 18406031
methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 162193199
methyl (2S)-2-[[2-(aminomethyl)-6-chlorobenzoyl]amino]-3-(4-nitrophenyl)propanoate
CID 174425160
methyl 2-[(2-ethyl-6-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 18406045
methyl 2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]-3-(4-methylphenyl)propanoate
CID 23389365
methyl 3-(4-nitrophenyl)-2-[[2-(trifluoromethyl)benzenecarbothioyl]amino]propanoate
CID 18406043
(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-(4-nitrophenyl)propanoic acid
CID 139981275
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
methyl (2S)-2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 131733471
methyl 2-[(4-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 6737351
methyl (2S)-2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-(4-nitrophenyl)propanoate
CID 12019596
[(2S)-1-amino-3-(4-nitrophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid
CID 130300502

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]-3-(4-nitrophenyl)propanoate?
The IUPAC name of methyl (2S)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]-3-(4-nitrophenyl)propanoate (CID 12044227) is methyl (2S)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]-3-(4-nitrophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]-3-(4-nitrophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]-3-(4-nitrophenyl)propanoate is COC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=S)c1c(C)cccc1Cl.
What is the InChIKey of methyl (2S)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]-3-(4-nitrophenyl)propanoate?
The InChIKey is FTHZWBGNOBWACY-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17ClN2O4S/c1-11-4-3-5-14(19)16(11)17(26)20-15(18(22)25-2)10-12-6-8-13(9-7-12)21(23)24/h3-9,15H,10H2,1-2H3,(H,20,26)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]-3-(4-nitrophenyl)propanoate?
methyl (2S)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]-3-(4-nitrophenyl)propanoate has a molecular weight of 392.86 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 12044227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).