N-(5-bromo-2-chlorophenyl)-2-carbamothioylbutanamide

C11H12BrClN2OS — CID 55132834

IUPACN-(5-bromo-2-chlorophenyl)-2-carbamothioylbutanamide
SMILESCCC(C(=O)Nc1cc(Br)ccc1Cl)C(N)=S
InChIInChI=1S/C11H12BrClN2OS/c1-2-7(10(14)17)11(16)15-9-5-6(12)3-4-8(9)13/h3-5,7H,2H2,1H3,(H2,14,17)(H,15,16)
InChIKeyBWKNZAZAESULNM-UHFFFAOYSA-N
MW335.65 g/mol
LogP3.35
Rot. Bonds4

About N-(5-bromo-2-chlorophenyl)-2-carbamothioylbutanamide

N-(5-bromo-2-chlorophenyl)-2-carbamothioylbutanamide (PubChem CID 55132834) has the molecular formula C11H12BrClN2OS and a molecular weight of 335.65 g/mol. Its IUPAC name is N-(5-bromo-2-chlorophenyl)-2-carbamothioylbutanamide.

Molecular Properties

Compound NameN-(5-bromo-2-chlorophenyl)-2-carbamothioylbutanamide
PubChem CID55132834
Molecular FormulaC11H12BrClN2OS
Molecular Weight335.65 g/mol
Exact Mass333.95
IUPAC NameN-(5-bromo-2-chlorophenyl)-2-carbamothioylbutanamide
SMILESCCC(C(=O)Nc1cc(Br)ccc1Cl)C(N)=S
InChIInChI=1S/C11H12BrClN2OS/c1-2-7(10(14)17)11(16)15-9-5-6(12)3-4-8(9)13/h3-5,7H,2H2,1H3,(H2,14,17)(H,15,16)
InChIKeyBWKNZAZAESULNM-UHFFFAOYSA-N
XLogP3.35
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.65
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-carbamothioyl-N-(2-chloro-4-fluoro-5-methylphenyl)butanamide
CID 112734756
N-(4-bromo-2-chlorophenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76924610
2-carbamothioyl-N-[2-chloro-4-(trifluoromethyl)phenyl]butanamide
CID 63669300
1-(5-bromo-2-chlorophenyl)-3-ethylurea
CID 60981700
1-(5-bromo-2-chlorophenyl)-3-propylurea
CID 55027920
N-(3-bromo-4-iodophenyl)-2-carbamothioylbutanamide
CID 114262117
N-(3-bromo-4-methylphenyl)-2-carbamothioylbutanamide
CID 63334620
N-[3-bromo-5-(trifluoromethyl)phenyl]-2-carbamothioylbutanamide
CID 65492016
N-(4-bromo-2-chlorophenyl)-2-ethylbutanamide
CID 17312049
N-(5-bromo-2-chlorophenyl)-2-cyano-3-methylbutanamide
CID 55132641
N-(3-bromo-4-fluorophenyl)-2-carbamothioylbutanamide
CID 104779003
N-(5-carbamothioyl-2-chlorophenyl)-2-propylpentanamide
CID 82984602

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-chlorophenyl)-2-carbamothioylbutanamide?
The IUPAC name of N-(5-bromo-2-chlorophenyl)-2-carbamothioylbutanamide (CID 55132834) is N-(5-bromo-2-chlorophenyl)-2-carbamothioylbutanamide.
What is the SMILES notation for N-(5-bromo-2-chlorophenyl)-2-carbamothioylbutanamide?
The canonical SMILES for N-(5-bromo-2-chlorophenyl)-2-carbamothioylbutanamide is CCC(C(=O)Nc1cc(Br)ccc1Cl)C(N)=S.
What is the InChIKey of N-(5-bromo-2-chlorophenyl)-2-carbamothioylbutanamide?
The InChIKey is BWKNZAZAESULNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN2OS/c1-2-7(10(14)17)11(16)15-9-5-6(12)3-4-8(9)13/h3-5,7H,2H2,1H3,(H2,14,17)(H,15,16).
What are the key properties of N-(5-bromo-2-chlorophenyl)-2-carbamothioylbutanamide?
N-(5-bromo-2-chlorophenyl)-2-carbamothioylbutanamide has a molecular weight of 335.65 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-chlorophenyl)-2-carbamothioylbutanamide is sourced from PubChem (CID 55132834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).