(2R)-2-[(4-chlorobenzoyl)carbamothioylamino]butanoate

C12H12ClN2O3S- — CID 7040287

IUPAC(2R)-2-[(4-chlorobenzoyl)carbamothioylamino]butanoate
SMILESCC[C@@H](NC(=S)NC(=O)c1ccc(Cl)cc1)C(=O)[O-]
InChIInChI=1S/C12H13ClN2O3S/c1-2-9(11(17)18)14-12(19)15-10(16)7-3-5-8(13)6-4-7/h3-6,9H,2H2,1H3,(H,17,18)(H2,14,15,16,19)/p-1/t9-/m1/s1
InChIKeyGDOCOLXCALCIIG-SECBINFHSA-M
MW299.76 g/mol
LogP0.47
Rot. Bonds4

About (2R)-2-[(4-chlorobenzoyl)carbamothioylamino]butanoate

(2R)-2-[(4-chlorobenzoyl)carbamothioylamino]butanoate (PubChem CID 7040287) has the molecular formula C12H12ClN2O3S- and a molecular weight of 299.76 g/mol. Its IUPAC name is (2R)-2-[(4-chlorobenzoyl)carbamothioylamino]butanoate.

Molecular Properties

Compound Name(2R)-2-[(4-chlorobenzoyl)carbamothioylamino]butanoate
PubChem CID7040287
Molecular FormulaC12H12ClN2O3S-
Molecular Weight299.76 g/mol
Exact Mass299.03
IUPAC Name(2R)-2-[(4-chlorobenzoyl)carbamothioylamino]butanoate
SMILESCC[C@@H](NC(=S)NC(=O)c1ccc(Cl)cc1)C(=O)[O-]
InChIInChI=1S/C12H13ClN2O3S/c1-2-9(11(17)18)14-12(19)15-10(16)7-3-5-8(13)6-4-7/h3-6,9H,2H2,1H3,(H,17,18)(H2,14,15,16,19)/p-1/t9-/m1/s1
InChIKeyGDOCOLXCALCIIG-SECBINFHSA-M
XLogP0.47
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide
CID 17162132
4-chloro-N-(methylcarbamothioyl)benzamide
CID 4948495
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 2363260
N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-chlorobenzamide
CID 959760
(2R)-2-[[(Z)-3-(4-chlorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]pentanoate
CID 2279852
4-chloro-N-(cyclopentylcarbamothioyl)benzamide
CID 4922300
4-chloro-N-(dipropylcarbamothioyl)benzamide
CID 4924321
4-chloro-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760801
N-[(carbamothioylamino)carbamothioyl]-4-chlorobenzamide
CID 3545072
N-[2-(butan-2-ylamino)-2-oxoethyl]-4-chlorobenzamide
CID 60634738
4-[(4-chlorobenzoyl)carbamothioylamino]-N,N-diethylbenzamide
CID 17197077
ethyl 2-[(4-methylbenzoyl)carbamothioylamino]hexanoate
CID 3693234

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-chlorobenzoyl)carbamothioylamino]butanoate?
The IUPAC name of (2R)-2-[(4-chlorobenzoyl)carbamothioylamino]butanoate (CID 7040287) is (2R)-2-[(4-chlorobenzoyl)carbamothioylamino]butanoate.
What is the SMILES notation for (2R)-2-[(4-chlorobenzoyl)carbamothioylamino]butanoate?
The canonical SMILES for (2R)-2-[(4-chlorobenzoyl)carbamothioylamino]butanoate is CC[C@@H](NC(=S)NC(=O)c1ccc(Cl)cc1)C(=O)[O-].
What is the InChIKey of (2R)-2-[(4-chlorobenzoyl)carbamothioylamino]butanoate?
The InChIKey is GDOCOLXCALCIIG-SECBINFHSA-M. The full InChI is InChI=1S/C12H13ClN2O3S/c1-2-9(11(17)18)14-12(19)15-10(16)7-3-5-8(13)6-4-7/h3-6,9H,2H2,1H3,(H,17,18)(H2,14,15,16,19)/p-1/t9-/m1/s1.
What are the key properties of (2R)-2-[(4-chlorobenzoyl)carbamothioylamino]butanoate?
(2R)-2-[(4-chlorobenzoyl)carbamothioylamino]butanoate has a molecular weight of 299.76 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-chlorobenzoyl)carbamothioylamino]butanoate is sourced from PubChem (CID 7040287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).