2-chloro-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]benzenecarbothioamide

C12H18ClN3O2S2 — CID 63864566

IUPAC2-chloro-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]benzenecarbothioamide
SMILESCC(C)(CNc1ccc(C(N)=S)c(Cl)c1)NS(C)(=O)=O
InChIInChI=1S/C12H18ClN3O2S2/c1-12(2,16-20(3,17)18)7-15-8-4-5-9(11(14)19)10(13)6-8/h4-6,15-16H,7H2,1-3H3,(H2,14,19)
InChIKeyJEZDSEAPLOONCF-UHFFFAOYSA-N
MW335.88 g/mol
LogP1.71
Rot. Bonds6

About 2-chloro-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]benzenecarbothioamide

2-chloro-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]benzenecarbothioamide (PubChem CID 63864566) has the molecular formula C12H18ClN3O2S2 and a molecular weight of 335.88 g/mol. Its IUPAC name is 2-chloro-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]benzenecarbothioamide
PubChem CID63864566
Molecular FormulaC12H18ClN3O2S2
Molecular Weight335.88 g/mol
Exact Mass335.05
IUPAC Name2-chloro-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]benzenecarbothioamide
SMILESCC(C)(CNc1ccc(C(N)=S)c(Cl)c1)NS(C)(=O)=O
InChIInChI=1S/C12H18ClN3O2S2/c1-12(2,16-20(3,17)18)7-15-8-4-5-9(11(14)19)10(13)6-8/h4-6,15-16H,7H2,1-3H3,(H2,14,19)
InChIKeyJEZDSEAPLOONCF-UHFFFAOYSA-N
XLogP1.71
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.88
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]benzenecarbothioamide?
The IUPAC name of 2-chloro-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]benzenecarbothioamide (CID 63864566) is 2-chloro-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]benzenecarbothioamide is CC(C)(CNc1ccc(C(N)=S)c(Cl)c1)NS(C)(=O)=O.
What is the InChIKey of 2-chloro-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]benzenecarbothioamide?
The InChIKey is JEZDSEAPLOONCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2S2/c1-12(2,16-20(3,17)18)7-15-8-4-5-9(11(14)19)10(13)6-8/h4-6,15-16H,7H2,1-3H3,(H2,14,19).
What are the key properties of 2-chloro-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]benzenecarbothioamide?
2-chloro-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]benzenecarbothioamide has a molecular weight of 335.88 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]benzenecarbothioamide is sourced from PubChem (CID 63864566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).