N-[3-(diethylamino)propyl]-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide

C20H34N4S — CID 19289372

IUPACN-[3-(diethylamino)propyl]-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide
SMILESCCN(CC)CCCNC(=S)N1CCN(Cc2ccc(C)cc2)CC1
InChIInChI=1S/C20H34N4S/c1-4-22(5-2)12-6-11-21-20(25)24-15-13-23(14-16-24)17-19-9-7-18(3)8-10-19/h7-10H,4-6,11-17H2,1-3H3,(H,21,25)
InChIKeyARHOOGHHKDQPFY-UHFFFAOYSA-N
MW362.59 g/mol
LogP2.72
Rot. Bonds8

About N-[3-(diethylamino)propyl]-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide

N-[3-(diethylamino)propyl]-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide (PubChem CID 19289372) has the molecular formula C20H34N4S and a molecular weight of 362.59 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide
PubChem CID19289372
Molecular FormulaC20H34N4S
Molecular Weight362.59 g/mol
Exact Mass362.25
IUPAC NameN-[3-(diethylamino)propyl]-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide
SMILESCCN(CC)CCCNC(=S)N1CCN(Cc2ccc(C)cc2)CC1
InChIInChI=1S/C20H34N4S/c1-4-22(5-2)12-6-11-21-20(25)24-15-13-23(14-16-24)17-19-9-7-18(3)8-10-19/h7-10H,4-6,11-17H2,1-3H3,(H,21,25)
InChIKeyARHOOGHHKDQPFY-UHFFFAOYSA-N
XLogP2.72
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.59
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[3-(diethylamino)propyl]-4-[(4-methylphenyl)methyl]piperazine-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

4-[(4-chlorophenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 19289652
4-(1,3-benzodioxol-5-ylmethyl)-N-octylpiperazine-1-carbothioamide
CID 3192015
4-[(3,4-dichlorophenyl)methyl]-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 4770339
4-benzyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574258
N-[3-(diethylamino)propyl]-4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide
CID 3353571
1-[3-(diethylamino)propyl]-3-[2-(4-methylphenyl)ethyl]urea
CID 108891118
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 3192010
N-[3-(diethylamino)propyl]-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
CID 3223620
4-[(3,4-dichlorophenyl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574596
4-[(2-chloro-4-fluorophenyl)methyl]-N-[3-(dimethylamino)propyl]piperazine-1-carbothioamide
CID 19574278
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289419
2-chloro-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19297280

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)propyl]-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide?
The IUPAC name of N-[3-(diethylamino)propyl]-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide (CID 19289372) is N-[3-(diethylamino)propyl]-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide is CCN(CC)CCCNC(=S)N1CCN(Cc2ccc(C)cc2)CC1.
What is the InChIKey of N-[3-(diethylamino)propyl]-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide?
The InChIKey is ARHOOGHHKDQPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4S/c1-4-22(5-2)12-6-11-21-20(25)24-15-13-23(14-16-24)17-19-9-7-18(3)8-10-19/h7-10H,4-6,11-17H2,1-3H3,(H,21,25).
What are the key properties of N-[3-(diethylamino)propyl]-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide?
N-[3-(diethylamino)propyl]-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide has a molecular weight of 362.59 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19289372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).