2-[(3-chloro-4-methylphenyl)carbamothioyl-[(4-ethoxycarbonylphenyl)methyl]amino]-4-methylpentanoate

C24H28ClN2O4S- — CID 4547799

IUPAC2-[(3-chloro-4-methylphenyl)carbamothioyl-[(4-ethoxycarbonylphenyl)methyl]amino]-4-methylpentanoate
SMILESCCOC(=O)c1ccc(CN(C(=S)Nc2ccc(C)c(Cl)c2)C(CC(C)C)C(=O)[O-])cc1
InChIInChI=1S/C24H29ClN2O4S/c1-5-31-23(30)18-9-7-17(8-10-18)14-27(21(22(28)29)12-15(2)3)24(32)26-19-11-6-16(4)20(25)13-19/h6-11,13,15,21H,5,12,14H2,1-4H3,(H,26,32)(H,28,29)/p-1
InChIKeyZLVKXQYNHZDUQW-UHFFFAOYSA-M
MW476.02 g/mol
LogP4.19
Rot. Bonds9

About 2-[(3-chloro-4-methylphenyl)carbamothioyl-[(4-ethoxycarbonylphenyl)methyl]amino]-4-methylpentanoate

2-[(3-chloro-4-methylphenyl)carbamothioyl-[(4-ethoxycarbonylphenyl)methyl]amino]-4-methylpentanoate (PubChem CID 4547799) has the molecular formula C24H28ClN2O4S- and a molecular weight of 476.02 g/mol. Its IUPAC name is 2-[(3-chloro-4-methylphenyl)carbamothioyl-[(4-ethoxycarbonylphenyl)methyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Name2-[(3-chloro-4-methylphenyl)carbamothioyl-[(4-ethoxycarbonylphenyl)methyl]amino]-4-methylpentanoate
PubChem CID4547799
Molecular FormulaC24H28ClN2O4S-
Molecular Weight476.02 g/mol
Exact Mass475.15
IUPAC Name2-[(3-chloro-4-methylphenyl)carbamothioyl-[(4-ethoxycarbonylphenyl)methyl]amino]-4-methylpentanoate
SMILESCCOC(=O)c1ccc(CN(C(=S)Nc2ccc(C)c(Cl)c2)C(CC(C)C)C(=O)[O-])cc1
InChIInChI=1S/C24H29ClN2O4S/c1-5-31-23(30)18-9-7-17(8-10-18)14-27(21(22(28)29)12-15(2)3)24(32)26-19-11-6-16(4)20(25)13-19/h6-11,13,15,21H,5,12,14H2,1-4H3,(H,26,32)(H,28,29)/p-1
InChIKeyZLVKXQYNHZDUQW-UHFFFAOYSA-M
XLogP4.19
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.02
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(4-ethoxycarbonylphenyl)methyl-[(4-phenoxyphenyl)carbamothioyl]amino]-4-methylpentanoic acid
CID 92695591
ethyl 4-[(3-chloro-4-methylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
CID 23096334
2-chloro-4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 143182996
4-N-(3-chloro-4-methylphenyl)-1-N-(2-methylpropyl)benzene-1,4-dicarboxamide
CID 109043947
ethyl 2-chloro-4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoate
CID 11654003
ethyl 4-(2,6-dimethylheptan-4-ylamino)benzoate
CID 43321695
ethyl 2-chloro-5-(3-methylbutylcarbamothioylamino)benzoate
CID 100609315
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7488916
1-benzyl-3-(3-chloro-4-methylphenyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea
CID 95772231
ethyl 4-[[[(2R)-oxolan-2-yl]methyl-[(4-propan-2-ylphenyl)methyl]carbamothioyl]amino]benzoate
CID 40573406
4-[[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123106791
ethyl 4-[[6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865962

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methylphenyl)carbamothioyl-[(4-ethoxycarbonylphenyl)methyl]amino]-4-methylpentanoate?
The IUPAC name of 2-[(3-chloro-4-methylphenyl)carbamothioyl-[(4-ethoxycarbonylphenyl)methyl]amino]-4-methylpentanoate (CID 4547799) is 2-[(3-chloro-4-methylphenyl)carbamothioyl-[(4-ethoxycarbonylphenyl)methyl]amino]-4-methylpentanoate.
What is the SMILES notation for 2-[(3-chloro-4-methylphenyl)carbamothioyl-[(4-ethoxycarbonylphenyl)methyl]amino]-4-methylpentanoate?
The canonical SMILES for 2-[(3-chloro-4-methylphenyl)carbamothioyl-[(4-ethoxycarbonylphenyl)methyl]amino]-4-methylpentanoate is CCOC(=O)c1ccc(CN(C(=S)Nc2ccc(C)c(Cl)c2)C(CC(C)C)C(=O)[O-])cc1.
What is the InChIKey of 2-[(3-chloro-4-methylphenyl)carbamothioyl-[(4-ethoxycarbonylphenyl)methyl]amino]-4-methylpentanoate?
The InChIKey is ZLVKXQYNHZDUQW-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H29ClN2O4S/c1-5-31-23(30)18-9-7-17(8-10-18)14-27(21(22(28)29)12-15(2)3)24(32)26-19-11-6-16(4)20(25)13-19/h6-11,13,15,21H,5,12,14H2,1-4H3,(H,26,32)(H,28,29)/p-1.
What are the key properties of 2-[(3-chloro-4-methylphenyl)carbamothioyl-[(4-ethoxycarbonylphenyl)methyl]amino]-4-methylpentanoate?
2-[(3-chloro-4-methylphenyl)carbamothioyl-[(4-ethoxycarbonylphenyl)methyl]amino]-4-methylpentanoate has a molecular weight of 476.02 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methylphenyl)carbamothioyl-[(4-ethoxycarbonylphenyl)methyl]amino]-4-methylpentanoate is sourced from PubChem (CID 4547799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).