N-(4-methylphenyl)diazinane-1-carbothioamide

C12H17N3S — CID 71393739

IUPACN-(4-methylphenyl)diazinane-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCCCN2)cc1
InChIInChI=1S/C12H17N3S/c1-10-4-6-11(7-5-10)14-12(16)15-9-3-2-8-13-15/h4-7,13H,2-3,8-9H2,1H3,(H,14,16)
InChIKeyMNOCKZIWGYEVAG-UHFFFAOYSA-N
MW235.36 g/mol
LogP2.29
Rot. Bonds1

About N-(4-methylphenyl)diazinane-1-carbothioamide

N-(4-methylphenyl)diazinane-1-carbothioamide (PubChem CID 71393739) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is N-(4-methylphenyl)diazinane-1-carbothioamide.

Molecular Properties

Compound NameN-(4-methylphenyl)diazinane-1-carbothioamide
PubChem CID71393739
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC NameN-(4-methylphenyl)diazinane-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCCCN2)cc1
InChIInChI=1S/C12H17N3S/c1-10-4-6-11(7-5-10)14-12(16)15-9-3-2-8-13-15/h4-7,13H,2-3,8-9H2,1H3,(H,14,16)
InChIKeyMNOCKZIWGYEVAG-UHFFFAOYSA-N
XLogP2.29
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(4-methylphenyl)diazinane-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

(2R)-2-methyl-N-(4-methylphenyl)piperidine-1-carbothioamide
CID 8616214
(4aR,8aR)-N-(4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
CID 8657629
N-(4-tert-butylphenyl)diazepane-1-carboxamide
CID 143680698
(4aS,8aR)-N-(4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
CID 8657632
N-(4-methoxyphenyl)diazepane-1-carboxamide
CID 142097805
2-(1,4-diazepan-1-yl)-N-(4-methylphenyl)-2-oxoacetamide
CID 43327555
1-hydroxy-3-(4-methylphenyl)thiourea
CID 87306500
N-(4-ethylphenyl)piperazine-1-carbothioamide
CID 82297208
N-(4-methylphenyl)pyrazole-1-carbothioamide
CID 146506927
1-[3-(azepan-1-yl)propyl]-3-(4-methylphenyl)thiourea
CID 94876840
6,7-dihydroxy-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 51029696
4-[(4-chlorophenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 19289652

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)diazinane-1-carbothioamide?
The IUPAC name of N-(4-methylphenyl)diazinane-1-carbothioamide (CID 71393739) is N-(4-methylphenyl)diazinane-1-carbothioamide.
What is the SMILES notation for N-(4-methylphenyl)diazinane-1-carbothioamide?
The canonical SMILES for N-(4-methylphenyl)diazinane-1-carbothioamide is Cc1ccc(NC(=S)N2CCCCN2)cc1.
What is the InChIKey of N-(4-methylphenyl)diazinane-1-carbothioamide?
The InChIKey is MNOCKZIWGYEVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-10-4-6-11(7-5-10)14-12(16)15-9-3-2-8-13-15/h4-7,13H,2-3,8-9H2,1H3,(H,14,16).
What are the key properties of N-(4-methylphenyl)diazinane-1-carbothioamide?
N-(4-methylphenyl)diazinane-1-carbothioamide has a molecular weight of 235.36 g/mol, XLogP of 2.29, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)diazinane-1-carbothioamide is sourced from PubChem (CID 71393739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).