2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetamide

C12H16ClN3OS — CID 63087470

IUPAC2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetamide
SMILESCC(C)N(CC(N)=O)c1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C12H16ClN3OS/c1-7(2)16(6-11(14)17)10-4-3-8(12(15)18)5-9(10)13/h3-5,7H,6H2,1-2H3,(H2,14,17)(H2,15,18)
InChIKeyPTGPXGAXRKVLNG-UHFFFAOYSA-N
MW285.80 g/mol
LogP1.67
Rot. Bonds5

About 2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetamide

2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetamide (PubChem CID 63087470) has the molecular formula C12H16ClN3OS and a molecular weight of 285.80 g/mol. Its IUPAC name is 2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetamide.

Molecular Properties

Compound Name2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetamide
PubChem CID63087470
Molecular FormulaC12H16ClN3OS
Molecular Weight285.80 g/mol
Exact Mass285.07
IUPAC Name2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetamide
SMILESCC(C)N(CC(N)=O)c1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C12H16ClN3OS/c1-7(2)16(6-11(14)17)10-4-3-8(12(15)18)5-9(10)13/h3-5,7H,6H2,1-2H3,(H2,14,17)(H2,15,18)
InChIKeyPTGPXGAXRKVLNG-UHFFFAOYSA-N
XLogP1.67
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 51.67
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

methyl 2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetate
CID 63087138
3-chloro-4-[pentyl(propan-2-yl)amino]benzenecarbothioamide
CID 63519079
2-[4-(aminomethyl)-2-chloro-N-propan-2-ylanilino]acetamide
CID 63088349
3-chloro-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzenecarbothioamide
CID 103188991
2-(4-carbamothioyl-2-chloro-N-ethylanilino)-N-propan-2-ylacetamide
CID 63087465
2-(2-carbamothioyl-4-fluoro-N-propan-2-ylanilino)acetamide
CID 63674904
1-[3-chloro-4-[2-methylpropyl(propan-2-yl)amino]phenyl]ethanone
CID 63533402
2-(5-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetamide
CID 114903004
3-chloro-4-[2-(dimethylamino)ethyl-methylamino]benzenecarbothioamide
CID 63694049
2-[3-chloro-2-(hydroxymethyl)-N-propan-2-ylanilino]acetamide
CID 54989045
N-(2-amino-2-oxoethyl)-3-chloro-4-hydroxy-N-propan-2-ylbenzamide
CID 54943086
3-chloro-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
CID 81055954

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetamide?
The IUPAC name of 2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetamide (CID 63087470) is 2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetamide.
What is the SMILES notation for 2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetamide?
The canonical SMILES for 2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetamide is CC(C)N(CC(N)=O)c1ccc(C(N)=S)cc1Cl.
What is the InChIKey of 2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetamide?
The InChIKey is PTGPXGAXRKVLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3OS/c1-7(2)16(6-11(14)17)10-4-3-8(12(15)18)5-9(10)13/h3-5,7H,6H2,1-2H3,(H2,14,17)(H2,15,18).
What are the key properties of 2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetamide?
2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetamide has a molecular weight of 285.80 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetamide is sourced from PubChem (CID 63087470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).