5-chloro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid

C12H15ClN2O3S — CID 63957725

IUPAC5-chloro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
SMILESCSCCCNC(=O)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C12H15ClN2O3S/c1-19-6-2-5-14-12(18)15-10-4-3-8(13)7-9(10)11(16)17/h3-4,7H,2,5-6H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyYQXAWBUGTBEKEI-UHFFFAOYSA-N
MW302.78 g/mol
LogP2.91
Rot. Bonds6

About 5-chloro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid

5-chloro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid (PubChem CID 63957725) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is 5-chloro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
PubChem CID63957725
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC Name5-chloro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
SMILESCSCCCNC(=O)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C12H15ClN2O3S/c1-19-6-2-5-14-12(18)15-10-4-3-8(13)7-9(10)11(16)17/h3-4,7H,2,5-6H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyYQXAWBUGTBEKEI-UHFFFAOYSA-N
XLogP2.91
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
CID 63959210
5-fluoro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
CID 63957731
5-chloro-2-(4-methylpentylcarbamoylamino)benzoic acid
CID 63548301
5-chloro-2-(2-ethoxyethylcarbamoylamino)benzoic acid
CID 61202362
5-chloro-2-(2-methylpropylcarbamoylamino)benzoic acid
CID 61187936
5-acetamido-2-(2-methylsulfanylethylcarbamoylamino)benzoic acid
CID 63957483
3-methyl-4-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
CID 63957941
5-chloro-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid
CID 114469348
5-chloro-2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]benzoic acid
CID 61197814
5-chloro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]benzoic acid
CID 61203622
5-chloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid
CID 61182658
5-chloro-2-(ethylamino)-N-(5-methylsulfanylpentyl)benzamide
CID 103529986

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid?
The IUPAC name of 5-chloro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid (CID 63957725) is 5-chloro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid.
What is the SMILES notation for 5-chloro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid?
The canonical SMILES for 5-chloro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid is CSCCCNC(=O)Nc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid?
The InChIKey is YQXAWBUGTBEKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3S/c1-19-6-2-5-14-12(18)15-10-4-3-8(13)7-9(10)11(16)17/h3-4,7H,2,5-6H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 5-chloro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid?
5-chloro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid has a molecular weight of 302.78 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid is sourced from PubChem (CID 63957725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).