(2S)-3-(3-chloro-4-methylanilino)-2-cyano-3-sulfanylidenepropanamide

C11H10ClN3OS — CID 6923077

IUPAC(2S)-3-(3-chloro-4-methylanilino)-2-cyano-3-sulfanylidenepropanamide
SMILESCc1ccc(NC(=S)[C@@H](C#N)C(N)=O)cc1Cl
InChIInChI=1S/C11H10ClN3OS/c1-6-2-3-7(4-9(6)12)15-11(17)8(5-13)10(14)16/h2-4,8H,1H3,(H2,14,16)(H,15,17)/t8-/m0/s1
InChIKeyPQUUPINYCZPQPR-QMMMGPOBSA-N
MW267.74 g/mol
LogP2.01
Rot. Bonds3

About (2S)-3-(3-chloro-4-methylanilino)-2-cyano-3-sulfanylidenepropanamide

(2S)-3-(3-chloro-4-methylanilino)-2-cyano-3-sulfanylidenepropanamide (PubChem CID 6923077) has the molecular formula C11H10ClN3OS and a molecular weight of 267.74 g/mol. Its IUPAC name is (2S)-3-(3-chloro-4-methylanilino)-2-cyano-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name(2S)-3-(3-chloro-4-methylanilino)-2-cyano-3-sulfanylidenepropanamide
PubChem CID6923077
Molecular FormulaC11H10ClN3OS
Molecular Weight267.74 g/mol
Exact Mass267.02
IUPAC Name(2S)-3-(3-chloro-4-methylanilino)-2-cyano-3-sulfanylidenepropanamide
SMILESCc1ccc(NC(=S)[C@@H](C#N)C(N)=O)cc1Cl
InChIInChI=1S/C11H10ClN3OS/c1-6-2-3-7(4-9(6)12)15-11(17)8(5-13)10(14)16/h2-4,8H,1H3,(H2,14,16)(H,15,17)/t8-/m0/s1
InChIKeyPQUUPINYCZPQPR-QMMMGPOBSA-N
XLogP2.01
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-cyanourea
CID 115571570
1-(2-amino-2-sulfanylideneethyl)-3-(3-chloro-4-methylphenyl)urea
CID 61127307
2-amino-N-(3-chloro-4-methylphenyl)propanamide
CID 24694047
3-[(3-chloro-4-methylphenyl)carbamothioylamino]benzamide
CID 53489414
methyl 2-[(3-chloro-4-methylphenyl)carbamoylamino]propanoate
CID 3416421
N'-(3-chloro-4-methylphenyl)-N-(4-cyanophenyl)propanediamide
CID 108955295
4-N-(3-chloro-4-methylphenyl)-1-N-(4-cyanophenyl)benzene-1,4-dicarboxamide
CID 109050028
1-(3-chloro-4-methylphenyl)-3-(4-chloro-3-methylphenyl)thiourea
CID 53489424
1-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)thiourea
CID 17283512
4-acetyl-N-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide
CID 2477691
1-(3-chloro-4-hydroxyphenyl)-3-(3-chloro-4-methylphenyl)urea
CID 64787332
1-(3-chloro-4-methylphenyl)-3-(methylamino)urea
CID 126971586

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-chloro-4-methylanilino)-2-cyano-3-sulfanylidenepropanamide?
The IUPAC name of (2S)-3-(3-chloro-4-methylanilino)-2-cyano-3-sulfanylidenepropanamide (CID 6923077) is (2S)-3-(3-chloro-4-methylanilino)-2-cyano-3-sulfanylidenepropanamide.
What is the SMILES notation for (2S)-3-(3-chloro-4-methylanilino)-2-cyano-3-sulfanylidenepropanamide?
The canonical SMILES for (2S)-3-(3-chloro-4-methylanilino)-2-cyano-3-sulfanylidenepropanamide is Cc1ccc(NC(=S)[C@@H](C#N)C(N)=O)cc1Cl.
What is the InChIKey of (2S)-3-(3-chloro-4-methylanilino)-2-cyano-3-sulfanylidenepropanamide?
The InChIKey is PQUUPINYCZPQPR-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H10ClN3OS/c1-6-2-3-7(4-9(6)12)15-11(17)8(5-13)10(14)16/h2-4,8H,1H3,(H2,14,16)(H,15,17)/t8-/m0/s1.
What are the key properties of (2S)-3-(3-chloro-4-methylanilino)-2-cyano-3-sulfanylidenepropanamide?
(2S)-3-(3-chloro-4-methylanilino)-2-cyano-3-sulfanylidenepropanamide has a molecular weight of 267.74 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-chloro-4-methylanilino)-2-cyano-3-sulfanylidenepropanamide is sourced from PubChem (CID 6923077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).