[bis(sulfanyl)amino]-(2-chloro-4-methylphenyl)carbamic acid

C8H9ClN2O2S2 — CID 57161016

IUPAC[bis(sulfanyl)amino]-(2-chloro-4-methylphenyl)carbamic acid
SMILESCc1ccc(N(C(=O)O)N(S)S)c(Cl)c1
InChIInChI=1S/C8H9ClN2O2S2/c1-5-2-3-7(6(9)4-5)10(8(12)13)11(14)15/h2-4,14-15H,1H3,(H,12,13)
InChIKeyRRJGUZNSEVCEMG-UHFFFAOYSA-N
MW264.76 g/mol
LogP3.04
Rot. Bonds2

About [bis(sulfanyl)amino]-(2-chloro-4-methylphenyl)carbamic acid

[bis(sulfanyl)amino]-(2-chloro-4-methylphenyl)carbamic acid (PubChem CID 57161016) has the molecular formula C8H9ClN2O2S2 and a molecular weight of 264.76 g/mol. Its IUPAC name is [bis(sulfanyl)amino]-(2-chloro-4-methylphenyl)carbamic acid.

Molecular Properties

Compound Name[bis(sulfanyl)amino]-(2-chloro-4-methylphenyl)carbamic acid
PubChem CID57161016
Molecular FormulaC8H9ClN2O2S2
Molecular Weight264.76 g/mol
Exact Mass263.98
IUPAC Name[bis(sulfanyl)amino]-(2-chloro-4-methylphenyl)carbamic acid
SMILESCc1ccc(N(C(=O)O)N(S)S)c(Cl)c1
InChIInChI=1S/C8H9ClN2O2S2/c1-5-2-3-7(6(9)4-5)10(8(12)13)11(14)15/h2-4,14-15H,1H3,(H,12,13)
InChIKeyRRJGUZNSEVCEMG-UHFFFAOYSA-N
XLogP3.04
TPSA43.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-acetyl-N-(2-chloro-4-methylphenyl)acetamide
CID 91717451
1-(2-chloro-4-methylphenyl)-1,3,3-trimethylurea
CID 154159072
2-chloro-N,N,4-trimethylaniline
CID 4099980
2-chloro-4-methyl-N,N-bis(trideuteriomethyl)aniline
CID 155292063
fluoro 2-chloro-4-methylbenzoate
CID 175270708
(2S,3R)-2-[(2-chloro-4-methylbenzoyl)amino]-3-hydroxybutanoic acid
CID 106860703
1-(2-chloro-4-methylphenyl)propan-1-one
CID 103689347
2-chloro-4-methyl-N,N-dipropylaniline
CID 142078199
2-chloro-N,4-dimethylbenzamide;ethane
CID 143942674
3-(2-chloro-4-methylphenyl)pyridine-4-carboxylic acid
CID 53223423
(2R)-2-[(2-chloro-4-methylbenzoyl)amino]-3-methylbutanoic acid
CID 106860616
2-chloro-N-(4-chlorobutan-2-yl)-4-methylbenzamide
CID 106863994

Frequently Asked Questions

What is the IUPAC name of [bis(sulfanyl)amino]-(2-chloro-4-methylphenyl)carbamic acid?
The IUPAC name of [bis(sulfanyl)amino]-(2-chloro-4-methylphenyl)carbamic acid (CID 57161016) is [bis(sulfanyl)amino]-(2-chloro-4-methylphenyl)carbamic acid.
What is the SMILES notation for [bis(sulfanyl)amino]-(2-chloro-4-methylphenyl)carbamic acid?
The canonical SMILES for [bis(sulfanyl)amino]-(2-chloro-4-methylphenyl)carbamic acid is Cc1ccc(N(C(=O)O)N(S)S)c(Cl)c1.
What is the InChIKey of [bis(sulfanyl)amino]-(2-chloro-4-methylphenyl)carbamic acid?
The InChIKey is RRJGUZNSEVCEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O2S2/c1-5-2-3-7(6(9)4-5)10(8(12)13)11(14)15/h2-4,14-15H,1H3,(H,12,13).
What are the key properties of [bis(sulfanyl)amino]-(2-chloro-4-methylphenyl)carbamic acid?
[bis(sulfanyl)amino]-(2-chloro-4-methylphenyl)carbamic acid has a molecular weight of 264.76 g/mol, XLogP of 3.04, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(sulfanyl)amino]-(2-chloro-4-methylphenyl)carbamic acid is sourced from PubChem (CID 57161016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).