2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzenecarbothioamide

C14H15BrN2OS2 — CID 81306253

IUPAC2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(N(C)Cc2csc(Br)c2)c1
InChIInChI=1S/C14H15BrN2OS2/c1-17(7-9-5-13(15)20-8-9)12-6-10(18-2)3-4-11(12)14(16)19/h3-6,8H,7H2,1-2H3,(H2,16,19)
InChIKeyNEVSFJWWEMRCSM-UHFFFAOYSA-N
MW371.33 g/mol
LogP3.79
Rot. Bonds5

About 2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzenecarbothioamide

2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzenecarbothioamide (PubChem CID 81306253) has the molecular formula C14H15BrN2OS2 and a molecular weight of 371.33 g/mol. Its IUPAC name is 2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzenecarbothioamide
PubChem CID81306253
Molecular FormulaC14H15BrN2OS2
Molecular Weight371.33 g/mol
Exact Mass369.98
IUPAC Name2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(N(C)Cc2csc(Br)c2)c1
InChIInChI=1S/C14H15BrN2OS2/c1-17(7-9-5-13(15)20-8-9)12-6-10(18-2)3-4-11(12)14(16)19/h3-6,8H,7H2,1-2H3,(H2,16,19)
InChIKeyNEVSFJWWEMRCSM-UHFFFAOYSA-N
XLogP3.79
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.33
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzenecarbothioamide 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-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzoic acid
CID 81304608
2-[benzyl(methyl)amino]-4-methoxybenzenecarbothioamide
CID 81306308
2-[(3-chlorophenyl)methyl-methylamino]-4-methoxybenzenecarbothioamide
CID 81297786
2-[2-hydroxyethyl(methyl)amino]-4-methoxybenzenecarbothioamide
CID 81306245
4-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
CID 63092139
2-bromo-6-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide
CID 114882178
4-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide
CID 54987161
2-[cyclopentylmethyl(methyl)amino]-4-methoxybenzenecarbothioamide
CID 81306773
2-(2-carbamothioyl-5-methoxy-N-methylanilino)-N-propan-2-ylacetamide
CID 81305666
2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-methoxybenzenecarbothioamide
CID 105418138
1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorophenyl]ethanone
CID 54982109
2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-methoxyphenyl)propan-1-one
CID 62037158

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzenecarbothioamide?
The IUPAC name of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzenecarbothioamide (CID 81306253) is 2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzenecarbothioamide.
What is the SMILES notation for 2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzenecarbothioamide?
The canonical SMILES for 2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzenecarbothioamide is COc1ccc(C(N)=S)c(N(C)Cc2csc(Br)c2)c1.
What is the InChIKey of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzenecarbothioamide?
The InChIKey is NEVSFJWWEMRCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2OS2/c1-17(7-9-5-13(15)20-8-9)12-6-10(18-2)3-4-11(12)14(16)19/h3-6,8H,7H2,1-2H3,(H2,16,19).
What are the key properties of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzenecarbothioamide?
2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzenecarbothioamide has a molecular weight of 371.33 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzenecarbothioamide is sourced from PubChem (CID 81306253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).