methyl 5-[(3-bromophenyl)carbamothioylamino]-3-methylthiophene-2-carboxylate

C14H13BrN2O2S2 — CID 9238604

IUPACmethyl 5-[(3-bromophenyl)carbamothioylamino]-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=S)Nc2cccc(Br)c2)cc1C
InChIInChI=1S/C14H13BrN2O2S2/c1-8-6-11(21-12(8)13(18)19-2)17-14(20)16-10-5-3-4-9(15)7-10/h3-7H,1-2H3,(H2,16,17,20)
InChIKeyIAQBYMXEDSJEIN-UHFFFAOYSA-N
MW385.31 g/mol
LogP4.41
Rot. Bonds3

About methyl 5-[(3-bromophenyl)carbamothioylamino]-3-methylthiophene-2-carboxylate

methyl 5-[(3-bromophenyl)carbamothioylamino]-3-methylthiophene-2-carboxylate (PubChem CID 9238604) has the molecular formula C14H13BrN2O2S2 and a molecular weight of 385.31 g/mol. Its IUPAC name is methyl 5-[(3-bromophenyl)carbamothioylamino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3-bromophenyl)carbamothioylamino]-3-methylthiophene-2-carboxylate
PubChem CID9238604
Molecular FormulaC14H13BrN2O2S2
Molecular Weight385.31 g/mol
Exact Mass383.96
IUPAC Namemethyl 5-[(3-bromophenyl)carbamothioylamino]-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=S)Nc2cccc(Br)c2)cc1C
InChIInChI=1S/C14H13BrN2O2S2/c1-8-6-11(21-12(8)13(18)19-2)17-14(20)16-10-5-3-4-9(15)7-10/h3-7H,1-2H3,(H2,16,17,20)
InChIKeyIAQBYMXEDSJEIN-UHFFFAOYSA-N
XLogP4.41
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.31
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-[(3-bromophenyl)carbamothioylamino]-3-methylthiophene-2-carboxylate 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

1-(3-bromophenyl)-3-(3-methylphenyl)thiourea
CID 9234111
ethyl 5-[(3,4-dimethylphenyl)carbamothioylamino]-3-methylthiophene-2-carboxylate
CID 2400615
1-(3-bromophenyl)-3-(2,6-dimethylphenyl)thiourea
CID 9234877
ethyl 3-methyl-5-(pyridin-3-ylcarbamothioylamino)thiophene-2-carboxylate
CID 2448719
ethyl 5-[3-(3-bromophenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate
CID 4193354
ethyl 5-[[2-(3-bromophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 7942305
methyl 5-[[2-(2,6-dichlorophenyl)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 8928493
N-(3-bromophenyl)-3-methoxybut-2-enamide
CID 54535073
methyl 3-[(3-fluoro-4-methylphenyl)carbamothioylamino]benzoate
CID 46627843
dimethyl 5-[(4-bromo-3-chlorophenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19687683
1-(3-bromophenyl)-3-(3-methyl-2-pyridinyl)thiourea
CID 9234178
N-[(3-bromophenyl)carbamothioyl]thiophene-2-carboxamide
CID 17099615

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-bromophenyl)carbamothioylamino]-3-methylthiophene-2-carboxylate?
The IUPAC name of methyl 5-[(3-bromophenyl)carbamothioylamino]-3-methylthiophene-2-carboxylate (CID 9238604) is methyl 5-[(3-bromophenyl)carbamothioylamino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[(3-bromophenyl)carbamothioylamino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 5-[(3-bromophenyl)carbamothioylamino]-3-methylthiophene-2-carboxylate is COC(=O)c1sc(NC(=S)Nc2cccc(Br)c2)cc1C.
What is the InChIKey of methyl 5-[(3-bromophenyl)carbamothioylamino]-3-methylthiophene-2-carboxylate?
The InChIKey is IAQBYMXEDSJEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2S2/c1-8-6-11(21-12(8)13(18)19-2)17-14(20)16-10-5-3-4-9(15)7-10/h3-7H,1-2H3,(H2,16,17,20).
What are the key properties of methyl 5-[(3-bromophenyl)carbamothioylamino]-3-methylthiophene-2-carboxylate?
methyl 5-[(3-bromophenyl)carbamothioylamino]-3-methylthiophene-2-carboxylate has a molecular weight of 385.31 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3-bromophenyl)carbamothioylamino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 9238604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).