2-carbamothioyl-N-(2-chloro-4-iodophenyl)pentanamide

C12H14ClIN2OS — CID 107605669

IUPAC2-carbamothioyl-N-(2-chloro-4-iodophenyl)pentanamide
SMILESCCCC(C(=O)Nc1ccc(I)cc1Cl)C(N)=S
InChIInChI=1S/C12H14ClIN2OS/c1-2-3-8(11(15)18)12(17)16-10-5-4-7(14)6-9(10)13/h4-6,8H,2-3H2,1H3,(H2,15,18)(H,16,17)
InChIKeyGXADWKRTNUQMCN-UHFFFAOYSA-N
MW396.68 g/mol
LogP3.59
Rot. Bonds5

About 2-carbamothioyl-N-(2-chloro-4-iodophenyl)pentanamide

2-carbamothioyl-N-(2-chloro-4-iodophenyl)pentanamide (PubChem CID 107605669) has the molecular formula C12H14ClIN2OS and a molecular weight of 396.68 g/mol. Its IUPAC name is 2-carbamothioyl-N-(2-chloro-4-iodophenyl)pentanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-(2-chloro-4-iodophenyl)pentanamide
PubChem CID107605669
Molecular FormulaC12H14ClIN2OS
Molecular Weight396.68 g/mol
Exact Mass395.96
IUPAC Name2-carbamothioyl-N-(2-chloro-4-iodophenyl)pentanamide
SMILESCCCC(C(=O)Nc1ccc(I)cc1Cl)C(N)=S
InChIInChI=1S/C12H14ClIN2OS/c1-2-3-8(11(15)18)12(17)16-10-5-4-7(14)6-9(10)13/h4-6,8H,2-3H2,1H3,(H2,15,18)(H,16,17)
InChIKeyGXADWKRTNUQMCN-UHFFFAOYSA-N
XLogP3.59
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.68
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-carbamothioyl-N-(5-iodo-2-methylphenyl)pentanamide
CID 114257453
3-amino-N-(2-chloro-4-iodophenyl)-2-phenyl-3-sulfanylidenepropanamide
CID 107605681
2-carbamothioyl-N-[2-chloro-4-(trifluoromethyl)phenyl]butanamide
CID 63669300
2-bromo-N-(2-chloro-4-iodophenyl)propanamide
CID 107903978
2-amino-N-(2-chloro-4-iodophenyl)-4-methylsulfonylbutanamide
CID 43713313
N-(2-bromo-5-methylphenyl)-2-carbamothioylpentanamide
CID 82757577
N-(2-chloro-4-iodophenyl)acetamide
CID 18434368
2-(aminomethyl)-N-(2-chloro-4-iodophenyl)-4,4-dimethylpentanamide
CID 107471421
1-amino-3-(2-chloro-4-iodophenyl)urea
CID 107605938
2-carbamothioyl-N-(3-methyl-4-pyridinyl)pentanamide
CID 63672053
2-carbamothioyl-N-(2-chloro-4-fluoro-5-methylphenyl)butanamide
CID 112734756
1-(2-chloro-4-iodophenyl)-3-propan-2-ylurea
CID 47202224

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-N-(2-chloro-4-iodophenyl)pentanamide?
The IUPAC name of 2-carbamothioyl-N-(2-chloro-4-iodophenyl)pentanamide (CID 107605669) is 2-carbamothioyl-N-(2-chloro-4-iodophenyl)pentanamide.
What is the SMILES notation for 2-carbamothioyl-N-(2-chloro-4-iodophenyl)pentanamide?
The canonical SMILES for 2-carbamothioyl-N-(2-chloro-4-iodophenyl)pentanamide is CCCC(C(=O)Nc1ccc(I)cc1Cl)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N-(2-chloro-4-iodophenyl)pentanamide?
The InChIKey is GXADWKRTNUQMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClIN2OS/c1-2-3-8(11(15)18)12(17)16-10-5-4-7(14)6-9(10)13/h4-6,8H,2-3H2,1H3,(H2,15,18)(H,16,17).
What are the key properties of 2-carbamothioyl-N-(2-chloro-4-iodophenyl)pentanamide?
2-carbamothioyl-N-(2-chloro-4-iodophenyl)pentanamide has a molecular weight of 396.68 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-(2-chloro-4-iodophenyl)pentanamide is sourced from PubChem (CID 107605669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).