N-benzyl-4-methylimidazolidine-1-carbothioamide

C12H17N3S — CID 166803860

IUPACN-benzyl-4-methylimidazolidine-1-carbothioamide
SMILESCC1CN(C(=S)NCc2ccccc2)CN1
InChIInChI=1S/C12H17N3S/c1-10-8-15(9-14-10)12(16)13-7-11-5-3-2-4-6-11/h2-6,10,14H,7-9H2,1H3,(H,13,16)
InChIKeyFMEACEANUCTYTP-UHFFFAOYSA-N
MW235.36 g/mol
LogP1.31
Rot. Bonds2

About N-benzyl-4-methylimidazolidine-1-carbothioamide

N-benzyl-4-methylimidazolidine-1-carbothioamide (PubChem CID 166803860) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is N-benzyl-4-methylimidazolidine-1-carbothioamide.

Molecular Properties

Compound NameN-benzyl-4-methylimidazolidine-1-carbothioamide
PubChem CID166803860
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC NameN-benzyl-4-methylimidazolidine-1-carbothioamide
SMILESCC1CN(C(=S)NCc2ccccc2)CN1
InChIInChI=1S/C12H17N3S/c1-10-8-15(9-14-10)12(16)13-7-11-5-3-2-4-6-11/h2-6,10,14H,7-9H2,1H3,(H,13,16)
InChIKeyFMEACEANUCTYTP-UHFFFAOYSA-N
XLogP1.31
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-benzyl-4-methylimidazolidine-1-carbothioamide 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

N-benzyl-4-methylpiperidine-1-carbothioamide
CID 19653857
(2S)-1-N,4-N-dibenzyl-2-methylpiperazine-1,4-dicarbothioamide
CID 27235619
(4aR,8aS)-N-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
CID 8724671
N-benzyl-2-[(3S)-3-methylpiperazin-1-yl]acetamide
CID 104976872
4-benzyl-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide
CID 17298095
N-benzyl-2,5-dimethylpiperazine-1-carboxamide
CID 107654149
N-benzyl-2-methylpiperidine-1-carbothioamide
CID 4032139
N-benzyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide
CID 10685638
(2S)-N-benzyl-4-methyl-2-phenylpiperazine-1-carbothioamide
CID 9284271
1-(benzylcarbamothioyl)-N-pentylpiperidine-4-carboxamide
CID 43076523
N-benzylethanethioamide
CID 3598879
N-benzyl-4-hydroxy-3-methylpiperidine-1-carboxamide
CID 104954561

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-methylimidazolidine-1-carbothioamide?
The IUPAC name of N-benzyl-4-methylimidazolidine-1-carbothioamide (CID 166803860) is N-benzyl-4-methylimidazolidine-1-carbothioamide.
What is the SMILES notation for N-benzyl-4-methylimidazolidine-1-carbothioamide?
The canonical SMILES for N-benzyl-4-methylimidazolidine-1-carbothioamide is CC1CN(C(=S)NCc2ccccc2)CN1.
What is the InChIKey of N-benzyl-4-methylimidazolidine-1-carbothioamide?
The InChIKey is FMEACEANUCTYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-10-8-15(9-14-10)12(16)13-7-11-5-3-2-4-6-11/h2-6,10,14H,7-9H2,1H3,(H,13,16).
What are the key properties of N-benzyl-4-methylimidazolidine-1-carbothioamide?
N-benzyl-4-methylimidazolidine-1-carbothioamide has a molecular weight of 235.36 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-methylimidazolidine-1-carbothioamide is sourced from PubChem (CID 166803860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).