N-(3-bromo-4-iodophenyl)-2-carbamothioylbutanamide

C11H12BrIN2OS — CID 114262117

IUPACN-(3-bromo-4-iodophenyl)-2-carbamothioylbutanamide
SMILESCCC(C(=O)Nc1ccc(I)c(Br)c1)C(N)=S
InChIInChI=1S/C11H12BrIN2OS/c1-2-7(10(14)17)11(16)15-6-3-4-9(13)8(12)5-6/h3-5,7H,2H2,1H3,(H2,14,17)(H,15,16)
InChIKeyJYSGUSRHXWNCPF-UHFFFAOYSA-N
MW427.11 g/mol
LogP3.30
Rot. Bonds4

About N-(3-bromo-4-iodophenyl)-2-carbamothioylbutanamide

N-(3-bromo-4-iodophenyl)-2-carbamothioylbutanamide (PubChem CID 114262117) has the molecular formula C11H12BrIN2OS and a molecular weight of 427.11 g/mol. Its IUPAC name is N-(3-bromo-4-iodophenyl)-2-carbamothioylbutanamide.

Molecular Properties

Compound NameN-(3-bromo-4-iodophenyl)-2-carbamothioylbutanamide
PubChem CID114262117
Molecular FormulaC11H12BrIN2OS
Molecular Weight427.11 g/mol
Exact Mass425.89
IUPAC NameN-(3-bromo-4-iodophenyl)-2-carbamothioylbutanamide
SMILESCCC(C(=O)Nc1ccc(I)c(Br)c1)C(N)=S
InChIInChI=1S/C11H12BrIN2OS/c1-2-7(10(14)17)11(16)15-6-3-4-9(13)8(12)5-6/h3-5,7H,2H2,1H3,(H2,14,17)(H,15,16)
InChIKeyJYSGUSRHXWNCPF-UHFFFAOYSA-N
XLogP3.30
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.11
LogP ≤ 53.30
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

N-(3-bromo-4-methylphenyl)-2-carbamothioylbutanamide
CID 63334620
N-(3-bromo-4-fluorophenyl)-2-carbamothioylbutanamide
CID 104779003
(2S)-2-amino-N-(3-bromo-4-iodophenyl)propanamide
CID 130163220
2-bromo-N-(3-bromo-4-iodophenyl)propanamide
CID 130499859
N-[3-bromo-5-(trifluoromethyl)phenyl]-2-carbamothioylbutanamide
CID 65492016
N-(5-bromo-2-chlorophenyl)-2-carbamothioylbutanamide
CID 55132834
2-(3-bromo-4-iodoanilino)-N-butan-2-ylacetamide
CID 113230608
N-(3,4-dibromophenyl)-2-ethylbutanamide
CID 3701645
methyl 2-(3-bromo-4-iodoanilino)-2-oxoacetate
CID 130499995
1-(3-bromo-4-iodoanilino)butan-2-ol
CID 130499884
2-carbamothioyl-N-(2,3,4,5,6-pentafluorophenyl)butanamide
CID 115564579
2-amino-N-(3-iodo-4-methylphenyl)butanamide
CID 43707975

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-iodophenyl)-2-carbamothioylbutanamide?
The IUPAC name of N-(3-bromo-4-iodophenyl)-2-carbamothioylbutanamide (CID 114262117) is N-(3-bromo-4-iodophenyl)-2-carbamothioylbutanamide.
What is the SMILES notation for N-(3-bromo-4-iodophenyl)-2-carbamothioylbutanamide?
The canonical SMILES for N-(3-bromo-4-iodophenyl)-2-carbamothioylbutanamide is CCC(C(=O)Nc1ccc(I)c(Br)c1)C(N)=S.
What is the InChIKey of N-(3-bromo-4-iodophenyl)-2-carbamothioylbutanamide?
The InChIKey is JYSGUSRHXWNCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrIN2OS/c1-2-7(10(14)17)11(16)15-6-3-4-9(13)8(12)5-6/h3-5,7H,2H2,1H3,(H2,14,17)(H,15,16).
What are the key properties of N-(3-bromo-4-iodophenyl)-2-carbamothioylbutanamide?
N-(3-bromo-4-iodophenyl)-2-carbamothioylbutanamide has a molecular weight of 427.11 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-iodophenyl)-2-carbamothioylbutanamide is sourced from PubChem (CID 114262117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).