2-(tert-butylsulfonylamino)-4-chlorobenzenecarbothioamide

C11H15ClN2O2S2 — CID 64917473

IUPAC2-(tert-butylsulfonylamino)-4-chlorobenzenecarbothioamide
SMILESCC(C)(C)S(=O)(=O)Nc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C11H15ClN2O2S2/c1-11(2,3)18(15,16)14-9-6-7(12)4-5-8(9)10(13)17/h4-6,14H,1-3H3,(H2,13,17)
InChIKeyGXSKPKORCMWMKL-UHFFFAOYSA-N
MW306.84 g/mol
LogP2.51
Rot. Bonds3

About 2-(tert-butylsulfonylamino)-4-chlorobenzenecarbothioamide

2-(tert-butylsulfonylamino)-4-chlorobenzenecarbothioamide (PubChem CID 64917473) has the molecular formula C11H15ClN2O2S2 and a molecular weight of 306.84 g/mol. Its IUPAC name is 2-(tert-butylsulfonylamino)-4-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(tert-butylsulfonylamino)-4-chlorobenzenecarbothioamide
PubChem CID64917473
Molecular FormulaC11H15ClN2O2S2
Molecular Weight306.84 g/mol
Exact Mass306.03
IUPAC Name2-(tert-butylsulfonylamino)-4-chlorobenzenecarbothioamide
SMILESCC(C)(C)S(=O)(=O)Nc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C11H15ClN2O2S2/c1-11(2,3)18(15,16)14-9-6-7(12)4-5-8(9)10(13)17/h4-6,14H,1-3H3,(H2,13,17)
InChIKeyGXSKPKORCMWMKL-UHFFFAOYSA-N
XLogP2.51
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 52.51
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

2-(tert-butylsulfonylamino)-4-chlorobenzoic acid
CID 63688405
4-chloro-2-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 63082011
1-tert-butyl-3-(2-carbamothioyl-5-chlorophenyl)urea
CID 64917889
4-chloro-2-(2-methoxyethylsulfamoylamino)benzenecarbothioamide
CID 114815307
N-(2-carbamothioyl-5-chlorophenyl)-2,2-dimethylbutanamide
CID 64915596
2-(2-carbamothioyl-5-chloroanilino)acetamide
CID 63083530
2-[(5-bromothiophen-2-yl)sulfonylamino]-4-chlorobenzenecarbothioamide
CID 64918102
4-chloro-2-(propan-2-ylamino)benzenecarbothioamide
CID 63083373
4-chloro-2-(2,2-dimethylhydrazinyl)benzenecarbothioamide
CID 83016390
4-chloro-2-[[2-(dimethylamino)-2-methylpropyl]amino]benzenecarbothioamide
CID 63093509
4-chloro-2-(pyridin-3-ylsulfonylamino)benzenecarbothioamide
CID 64917258
2-[(5-bromo-3-pyridinyl)sulfonylamino]-4-chlorobenzenecarbothioamide
CID 64919830

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfonylamino)-4-chlorobenzenecarbothioamide?
The IUPAC name of 2-(tert-butylsulfonylamino)-4-chlorobenzenecarbothioamide (CID 64917473) is 2-(tert-butylsulfonylamino)-4-chlorobenzenecarbothioamide.
What is the SMILES notation for 2-(tert-butylsulfonylamino)-4-chlorobenzenecarbothioamide?
The canonical SMILES for 2-(tert-butylsulfonylamino)-4-chlorobenzenecarbothioamide is CC(C)(C)S(=O)(=O)Nc1cc(Cl)ccc1C(N)=S.
What is the InChIKey of 2-(tert-butylsulfonylamino)-4-chlorobenzenecarbothioamide?
The InChIKey is GXSKPKORCMWMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2S2/c1-11(2,3)18(15,16)14-9-6-7(12)4-5-8(9)10(13)17/h4-6,14H,1-3H3,(H2,13,17).
What are the key properties of 2-(tert-butylsulfonylamino)-4-chlorobenzenecarbothioamide?
2-(tert-butylsulfonylamino)-4-chlorobenzenecarbothioamide has a molecular weight of 306.84 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfonylamino)-4-chlorobenzenecarbothioamide is sourced from PubChem (CID 64917473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).