3-[4-(methylamino)but-1-enyl]benzenecarbothioamide

C12H16N2S — CID 170495747

IUPAC3-[4-(methylamino)but-1-enyl]benzenecarbothioamide
SMILESCNCCC=Cc1cccc(C(N)=S)c1
InChIInChI=1S/C12H16N2S/c1-14-8-3-2-5-10-6-4-7-11(9-10)12(13)15/h2,4-7,9,14H,3,8H2,1H3,(H2,13,15)
InChIKeyZXSZBAAQFHOUHN-UHFFFAOYSA-N
MW220.34 g/mol
LogP1.94
Rot. Bonds5

About 3-[4-(methylamino)but-1-enyl]benzenecarbothioamide

3-[4-(methylamino)but-1-enyl]benzenecarbothioamide (PubChem CID 170495747) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 3-[4-(methylamino)but-1-enyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[4-(methylamino)but-1-enyl]benzenecarbothioamide
PubChem CID170495747
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name3-[4-(methylamino)but-1-enyl]benzenecarbothioamide
SMILESCNCCC=Cc1cccc(C(N)=S)c1
InChIInChI=1S/C12H16N2S/c1-14-8-3-2-5-10-6-4-7-11(9-10)12(13)15/h2,4-7,9,14H,3,8H2,1H3,(H2,13,15)
InChIKeyZXSZBAAQFHOUHN-UHFFFAOYSA-N
XLogP1.94
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[4-(methylamino)but-1-enyl]benzenecarbothioamide 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

2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-enyl]phenyl]ethanone
CID 170496577
9H-fluoren-9-ylmethyl N-[4-(3-carbamothioylphenyl)but-3-enyl]carbamate
CID 170492239
N-methyl-4-(3-trimethylsilylphenyl)but-3-en-1-amine
CID 170495970
(E)-N-methyl-4-(3-propylphenyl)but-3-en-1-amine
CID 116546325
4-(3-ethynylphenyl)-N-methylbut-3-en-1-amine
CID 170495317
methyl 2-[3-[4-(methylamino)but-1-enyl]phenyl]acetate
CID 170496282
N-methyl-4-[3-(trifluoromethoxy)phenyl]but-3-en-1-amine
CID 79591557
4-[4-(aminomethyl)phenyl]-N-methylbut-3-en-1-amine
CID 170495473
4-[(Z)-4-(methylamino)but-1-enyl]phenol
CID 117268085
2-bromo-4-[4-(methylamino)but-1-enyl]phenol
CID 170496795
methyl 3-(4-aminobut-1-enyl)benzoate
CID 170487184
2-amino-5-[4-(methylamino)but-1-enyl]benzonitrile
CID 170495703

Frequently Asked Questions

What is the IUPAC name of 3-[4-(methylamino)but-1-enyl]benzenecarbothioamide?
The IUPAC name of 3-[4-(methylamino)but-1-enyl]benzenecarbothioamide (CID 170495747) is 3-[4-(methylamino)but-1-enyl]benzenecarbothioamide.
What is the SMILES notation for 3-[4-(methylamino)but-1-enyl]benzenecarbothioamide?
The canonical SMILES for 3-[4-(methylamino)but-1-enyl]benzenecarbothioamide is CNCCC=Cc1cccc(C(N)=S)c1.
What is the InChIKey of 3-[4-(methylamino)but-1-enyl]benzenecarbothioamide?
The InChIKey is ZXSZBAAQFHOUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-14-8-3-2-5-10-6-4-7-11(9-10)12(13)15/h2,4-7,9,14H,3,8H2,1H3,(H2,13,15).
What are the key properties of 3-[4-(methylamino)but-1-enyl]benzenecarbothioamide?
3-[4-(methylamino)but-1-enyl]benzenecarbothioamide has a molecular weight of 220.34 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methylamino)but-1-enyl]benzenecarbothioamide is sourced from PubChem (CID 170495747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).