2-(2-carbamothioyl-5-chloroanilino)-3-methylbutanamide

C12H16ClN3OS — CID 106345658

IUPAC2-(2-carbamothioyl-5-chloroanilino)-3-methylbutanamide
SMILESCC(C)C(Nc1cc(Cl)ccc1C(N)=S)C(N)=O
InChIInChI=1S/C12H16ClN3OS/c1-6(2)10(11(14)17)16-9-5-7(13)3-4-8(9)12(15)18/h3-6,10,16H,1-2H3,(H2,14,17)(H2,15,18)
InChIKeyXMMAIPGPAZHXIU-UHFFFAOYSA-N
MW285.80 g/mol
LogP1.90
Rot. Bonds5

About 2-(2-carbamothioyl-5-chloroanilino)-3-methylbutanamide

2-(2-carbamothioyl-5-chloroanilino)-3-methylbutanamide (PubChem CID 106345658) has the molecular formula C12H16ClN3OS and a molecular weight of 285.80 g/mol. Its IUPAC name is 2-(2-carbamothioyl-5-chloroanilino)-3-methylbutanamide.

Molecular Properties

Compound Name2-(2-carbamothioyl-5-chloroanilino)-3-methylbutanamide
PubChem CID106345658
Molecular FormulaC12H16ClN3OS
Molecular Weight285.80 g/mol
Exact Mass285.07
IUPAC Name2-(2-carbamothioyl-5-chloroanilino)-3-methylbutanamide
SMILESCC(C)C(Nc1cc(Cl)ccc1C(N)=S)C(N)=O
InChIInChI=1S/C12H16ClN3OS/c1-6(2)10(11(14)17)16-9-5-7(13)3-4-8(9)12(15)18/h3-6,10,16H,1-2H3,(H2,14,17)(H2,15,18)
InChIKeyXMMAIPGPAZHXIU-UHFFFAOYSA-N
XLogP1.90
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(propan-2-ylamino)benzenecarbothioamide
CID 63083373
2-(2-carbamothioyl-4-chloroanilino)propanamide
CID 62493509
4-chloro-2-[1-(3-chlorophenyl)ethylamino]benzenecarbothioamide
CID 63519256
4-chloro-2-(4-methoxybutan-2-ylamino)benzenecarbothioamide
CID 64605895
4-chloro-2-[1-(5-chlorothiophen-2-yl)ethylamino]benzenecarbothioamide
CID 55181759
N-butan-2-yl-3-(2-carbamothioyl-5-chloroanilino)propanamide
CID 63092321
2-(2-carbamothioyl-5-chloroanilino)acetamide
CID 63083530
4-chloro-2-(3-methylbutylamino)benzenecarbothioamide
CID 63083542
N-(2-carbamothioyl-5-chlorophenyl)cyclopropanecarboxamide
CID 64916810
4-chloro-2-(2,2-dimethylhydrazinyl)benzenecarbothioamide
CID 83016390
1-tert-butyl-3-(2-carbamothioyl-5-chlorophenyl)urea
CID 64917889
(2R)-2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanamide
CID 97261258

Frequently Asked Questions

What is the IUPAC name of 2-(2-carbamothioyl-5-chloroanilino)-3-methylbutanamide?
The IUPAC name of 2-(2-carbamothioyl-5-chloroanilino)-3-methylbutanamide (CID 106345658) is 2-(2-carbamothioyl-5-chloroanilino)-3-methylbutanamide.
What is the SMILES notation for 2-(2-carbamothioyl-5-chloroanilino)-3-methylbutanamide?
The canonical SMILES for 2-(2-carbamothioyl-5-chloroanilino)-3-methylbutanamide is CC(C)C(Nc1cc(Cl)ccc1C(N)=S)C(N)=O.
What is the InChIKey of 2-(2-carbamothioyl-5-chloroanilino)-3-methylbutanamide?
The InChIKey is XMMAIPGPAZHXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3OS/c1-6(2)10(11(14)17)16-9-5-7(13)3-4-8(9)12(15)18/h3-6,10,16H,1-2H3,(H2,14,17)(H2,15,18).
What are the key properties of 2-(2-carbamothioyl-5-chloroanilino)-3-methylbutanamide?
2-(2-carbamothioyl-5-chloroanilino)-3-methylbutanamide has a molecular weight of 285.80 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carbamothioyl-5-chloroanilino)-3-methylbutanamide is sourced from PubChem (CID 106345658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).