3-amino-4-methoxybenzenecarbothioamide

C8H10N2OS — CID 91875277

IUPAC3-amino-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)cc1N
InChIInChI=1S/C8H10N2OS/c1-11-7-3-2-5(8(10)12)4-6(7)9/h2-4H,9H2,1H3,(H2,10,12)
InChIKeyLFXHSSWHWGAAIG-UHFFFAOYSA-N
MW182.25 g/mol
LogP0.91
Rot. Bonds2

About 3-amino-4-methoxybenzenecarbothioamide

3-amino-4-methoxybenzenecarbothioamide (PubChem CID 91875277) has the molecular formula C8H10N2OS and a molecular weight of 182.25 g/mol. Its IUPAC name is 3-amino-4-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name3-amino-4-methoxybenzenecarbothioamide
PubChem CID91875277
Molecular FormulaC8H10N2OS
Molecular Weight182.25 g/mol
Exact Mass182.05
IUPAC Name3-amino-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)cc1N
InChIInChI=1S/C8H10N2OS/c1-11-7-3-2-5(8(10)12)4-6(7)9/h2-4H,9H2,1H3,(H2,10,12)
InChIKeyLFXHSSWHWGAAIG-UHFFFAOYSA-N
XLogP0.91
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-amino-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-(4-carbamothioyl-2-methoxyphenoxy)propanoic acid
CID 55133621
4-(2-fluoroethoxy)-3-methoxybenzenecarbothioamide
CID 80693896
3-amino-4-methoxybenzoic acid;3,4-dimethoxyaniline
CID 158690022
[(Z)-1-aminoethylideneamino] 3-amino-4-methoxybenzoate
CID 127243813
3-[2-(dimethylamino)ethoxy]-4-methoxybenzenecarbothioamide
CID 22685297
3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarbothioamide
CID 63191504
4-(3-fluoro-4-methoxyanilino)benzenecarbothioamide
CID 43380976
4-(6-hydroxyhexoxy)-3-methoxybenzenecarbothioamide
CID 107703833
4-methoxy-3-[(4-methylphenyl)methoxy]benzenecarbothioamide
CID 22681441
3-methoxy-4-phenylmethoxybenzenecarbothioamide
CID 7745260
5-(3-amino-4-methoxyphenyl)-2-methoxyaniline
CID 22646067
4-methoxy-3-[2-(2-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20987436

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methoxybenzenecarbothioamide?
The IUPAC name of 3-amino-4-methoxybenzenecarbothioamide (CID 91875277) is 3-amino-4-methoxybenzenecarbothioamide.
What is the SMILES notation for 3-amino-4-methoxybenzenecarbothioamide?
The canonical SMILES for 3-amino-4-methoxybenzenecarbothioamide is COc1ccc(C(N)=S)cc1N.
What is the InChIKey of 3-amino-4-methoxybenzenecarbothioamide?
The InChIKey is LFXHSSWHWGAAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2OS/c1-11-7-3-2-5(8(10)12)4-6(7)9/h2-4H,9H2,1H3,(H2,10,12).
What are the key properties of 3-amino-4-methoxybenzenecarbothioamide?
3-amino-4-methoxybenzenecarbothioamide has a molecular weight of 182.25 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methoxybenzenecarbothioamide is sourced from PubChem (CID 91875277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).