2-[(4-bromophenyl)carbamoyl]-3-iminoprop-2-enedithioic acid

C10H7BrN2OS2 — CID 176531756

IUPAC2-[(4-bromophenyl)carbamoyl]-3-iminoprop-2-enedithioic acid
SMILESN=C=C(C(=O)Nc1ccc(Br)cc1)C(=S)S
InChIInChI=1S/C10H7BrN2OS2/c11-6-1-3-7(4-2-6)13-9(14)8(5-12)10(15)16/h1-4,12H,(H,13,14)(H,15,16)
InChIKeyPACHFSHNCNLLJX-UHFFFAOYSA-N
MW315.22 g/mol
LogP2.82
Rot. Bonds3

About 2-[(4-bromophenyl)carbamoyl]-3-iminoprop-2-enedithioic acid

2-[(4-bromophenyl)carbamoyl]-3-iminoprop-2-enedithioic acid (PubChem CID 176531756) has the molecular formula C10H7BrN2OS2 and a molecular weight of 315.22 g/mol. Its IUPAC name is 2-[(4-bromophenyl)carbamoyl]-3-iminoprop-2-enedithioic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)carbamoyl]-3-iminoprop-2-enedithioic acid
PubChem CID176531756
Molecular FormulaC10H7BrN2OS2
Molecular Weight315.22 g/mol
Exact Mass313.92
IUPAC Name2-[(4-bromophenyl)carbamoyl]-3-iminoprop-2-enedithioic acid
SMILESN=C=C(C(=O)Nc1ccc(Br)cc1)C(=S)S
InChIInChI=1S/C10H7BrN2OS2/c11-6-1-3-7(4-2-6)13-9(14)8(5-12)10(15)16/h1-4,12H,(H,13,14)(H,15,16)
InChIKeyPACHFSHNCNLLJX-UHFFFAOYSA-N
XLogP2.82
TPSA52.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.22
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[(4-bromophenyl)carbamoyl]-3-iminoprop-2-enedithioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-anilino-N-(4-bromophenyl)-2-sulfanylideneacetamide
CID 717412
2-bromo-N-(4-bromophenyl)but-2-enamide
CID 54554257
(4-bromophenyl)urea
CID 16074
(E)-N-(4-bromophenyl)-2-cyano-3-methylsulfanyl-3-sulfanylprop-2-enamide
CID 11566113
N-(4-bromophenyl)prop-2-ynamide
CID 43134274
(2E)-2-amino-N-(4-bromophenyl)-2-hydroxyiminoacetamide
CID 53275070
N-(4-bromophenyl)-2-oxo-2-phenylacetamide
CID 15620422
N-(4-bromophenyl)-3-oxo-2-phenylprop-2-enamide
CID 176534523
potassium N-(4-bromophenyl)carbamodithioate
CID 177254084
N-(4-bromophenyl)-2-cyanobutanamide
CID 55207882
1-amino-3-(4-bromophenyl)thiourea
CID 2735617
N-(4-bromophenyl)-2,2,3,3,3-pentafluoropropanamide
CID 532144

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)carbamoyl]-3-iminoprop-2-enedithioic acid?
The IUPAC name of 2-[(4-bromophenyl)carbamoyl]-3-iminoprop-2-enedithioic acid (CID 176531756) is 2-[(4-bromophenyl)carbamoyl]-3-iminoprop-2-enedithioic acid.
What is the SMILES notation for 2-[(4-bromophenyl)carbamoyl]-3-iminoprop-2-enedithioic acid?
The canonical SMILES for 2-[(4-bromophenyl)carbamoyl]-3-iminoprop-2-enedithioic acid is N=C=C(C(=O)Nc1ccc(Br)cc1)C(=S)S.
What is the InChIKey of 2-[(4-bromophenyl)carbamoyl]-3-iminoprop-2-enedithioic acid?
The InChIKey is PACHFSHNCNLLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2OS2/c11-6-1-3-7(4-2-6)13-9(14)8(5-12)10(15)16/h1-4,12H,(H,13,14)(H,15,16).
What are the key properties of 2-[(4-bromophenyl)carbamoyl]-3-iminoprop-2-enedithioic acid?
2-[(4-bromophenyl)carbamoyl]-3-iminoprop-2-enedithioic acid has a molecular weight of 315.22 g/mol, XLogP of 2.82, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)carbamoyl]-3-iminoprop-2-enedithioic acid is sourced from PubChem (CID 176531756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).