4-benzhydryl-N-methylpiperazine-1-carbothioamide

C19H23N3S — CID 796302

IUPAC4-benzhydryl-N-methylpiperazine-1-carbothioamide
SMILESCNC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C19H23N3S/c1-20-19(23)22-14-12-21(13-15-22)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3,(H,20,23)
InChIKeyLXCPVMCENUAIIM-UHFFFAOYSA-N
MW325.48 g/mol
LogP2.90
Rot. Bonds3

About 4-benzhydryl-N-methylpiperazine-1-carbothioamide

4-benzhydryl-N-methylpiperazine-1-carbothioamide (PubChem CID 796302) has the molecular formula C19H23N3S and a molecular weight of 325.48 g/mol. Its IUPAC name is 4-benzhydryl-N-methylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-benzhydryl-N-methylpiperazine-1-carbothioamide
PubChem CID796302
Molecular FormulaC19H23N3S
Molecular Weight325.48 g/mol
Exact Mass325.16
IUPAC Name4-benzhydryl-N-methylpiperazine-1-carbothioamide
SMILESCNC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C19H23N3S/c1-20-19(23)22-14-12-21(13-15-22)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3,(H,20,23)
InChIKeyLXCPVMCENUAIIM-UHFFFAOYSA-N
XLogP2.90
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-benzhydryl-N-methylpiperazine-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

Cyclizine
CID 6726
Cyclizine Hydrochloride
CID 6420019
Benzhydrylpiperazine
CID 70048
Dibenzylrubeanic acid
CID 678653
N,N'-Dibenzylthiourea
CID 838375
1-(Bis(4-fluorophenyl)methyl)piperazine
CID 152932
4-benzhydryl-N-butylpiperazine-1-carboxamide
CID 2809754
5-Benzyl-1,3,5-triazinane-2-thione
CID 674806
1,1-Dibenzyl-3-prop-2-en-1-ylthiourea
CID 1552103
Cyclizine dihydrochloride
CID 67533
4-benzhydryl-N-cyclohexylpiperazine-1-carboxamide
CID 1358608
N-isopropyl-N'-tritylthiourea
CID 2828021

Frequently Asked Questions

What is the IUPAC name of 4-benzhydryl-N-methylpiperazine-1-carbothioamide?
The IUPAC name of 4-benzhydryl-N-methylpiperazine-1-carbothioamide (CID 796302) is 4-benzhydryl-N-methylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-benzhydryl-N-methylpiperazine-1-carbothioamide?
The canonical SMILES for 4-benzhydryl-N-methylpiperazine-1-carbothioamide is CNC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-benzhydryl-N-methylpiperazine-1-carbothioamide?
The InChIKey is LXCPVMCENUAIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3S/c1-20-19(23)22-14-12-21(13-15-22)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3,(H,20,23).
What are the key properties of 4-benzhydryl-N-methylpiperazine-1-carbothioamide?
4-benzhydryl-N-methylpiperazine-1-carbothioamide has a molecular weight of 325.48 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydryl-N-methylpiperazine-1-carbothioamide is sourced from PubChem (CID 796302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).