N-carbamothioyl-2-chloro-N-(2-propan-2-ylphenyl)acetamide

C12H15ClN2OS — CID 118898422

IUPACN-carbamothioyl-2-chloro-N-(2-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccccc1N(C(=O)CCl)C(N)=S
InChIInChI=1S/C12H15ClN2OS/c1-8(2)9-5-3-4-6-10(9)15(12(14)17)11(16)7-13/h3-6,8H,7H2,1-2H3,(H2,14,17)
InChIKeyYEKOIPKNDSYTRO-UHFFFAOYSA-N
MW270.79 g/mol
LogP2.63
Rot. Bonds3

About N-carbamothioyl-2-chloro-N-(2-propan-2-ylphenyl)acetamide

N-carbamothioyl-2-chloro-N-(2-propan-2-ylphenyl)acetamide (PubChem CID 118898422) has the molecular formula C12H15ClN2OS and a molecular weight of 270.79 g/mol. Its IUPAC name is N-carbamothioyl-2-chloro-N-(2-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound NameN-carbamothioyl-2-chloro-N-(2-propan-2-ylphenyl)acetamide
PubChem CID118898422
Molecular FormulaC12H15ClN2OS
Molecular Weight270.79 g/mol
Exact Mass270.06
IUPAC NameN-carbamothioyl-2-chloro-N-(2-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccccc1N(C(=O)CCl)C(N)=S
InChIInChI=1S/C12H15ClN2OS/c1-8(2)9-5-3-4-6-10(9)15(12(14)17)11(16)7-13/h3-6,8H,7H2,1-2H3,(H2,14,17)
InChIKeyYEKOIPKNDSYTRO-UHFFFAOYSA-N
XLogP2.63
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.79
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-carbamothioyl-2-chloro-N-(2-propan-2-ylphenyl)acetamide?
The IUPAC name of N-carbamothioyl-2-chloro-N-(2-propan-2-ylphenyl)acetamide (CID 118898422) is N-carbamothioyl-2-chloro-N-(2-propan-2-ylphenyl)acetamide.
What is the SMILES notation for N-carbamothioyl-2-chloro-N-(2-propan-2-ylphenyl)acetamide?
The canonical SMILES for N-carbamothioyl-2-chloro-N-(2-propan-2-ylphenyl)acetamide is CC(C)c1ccccc1N(C(=O)CCl)C(N)=S.
What is the InChIKey of N-carbamothioyl-2-chloro-N-(2-propan-2-ylphenyl)acetamide?
The InChIKey is YEKOIPKNDSYTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2OS/c1-8(2)9-5-3-4-6-10(9)15(12(14)17)11(16)7-13/h3-6,8H,7H2,1-2H3,(H2,14,17).
What are the key properties of N-carbamothioyl-2-chloro-N-(2-propan-2-ylphenyl)acetamide?
N-carbamothioyl-2-chloro-N-(2-propan-2-ylphenyl)acetamide has a molecular weight of 270.79 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamothioyl-2-chloro-N-(2-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 118898422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).