N-butyl-4-(3-methylphenyl)piperazine-1-carbothioamide

C16H25N3S — CID 115575040

IUPACN-butyl-4-(3-methylphenyl)piperazine-1-carbothioamide
SMILESCCCCNC(=S)N1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C16H25N3S/c1-3-4-8-17-16(20)19-11-9-18(10-12-19)15-7-5-6-14(2)13-15/h5-7,13H,3-4,8-12H2,1-2H3,(H,17,20)
InChIKeyHDKWZUFXSCCIKO-UHFFFAOYSA-N
MW291.46 g/mol
LogP2.79
Rot. Bonds4

About N-butyl-4-(3-methylphenyl)piperazine-1-carbothioamide

N-butyl-4-(3-methylphenyl)piperazine-1-carbothioamide (PubChem CID 115575040) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is N-butyl-4-(3-methylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-butyl-4-(3-methylphenyl)piperazine-1-carbothioamide
PubChem CID115575040
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC NameN-butyl-4-(3-methylphenyl)piperazine-1-carbothioamide
SMILESCCCCNC(=S)N1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C16H25N3S/c1-3-4-8-17-16(20)19-11-9-18(10-12-19)15-7-5-6-14(2)13-15/h5-7,13H,3-4,8-12H2,1-2H3,(H,17,20)
InChIKeyHDKWZUFXSCCIKO-UHFFFAOYSA-N
XLogP2.79
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 52.79
H-Bond Donors ≤ 51
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 N-butyl-4-(3-methylphenyl)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

N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(3-methylphenyl)piperazine-1-carboximidamide
CID 111421335
2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-propylpropanamide
CID 108957034
N-(3-ethoxypropyl)-4-(3-methylphenyl)piperazine-1-carboxamide
CID 127565527
1-butylsulfonyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]formamide
CID 113097572
4-(3-aminophenyl)-N-butylpiperazine-1-carboxamide
CID 43461735
[6-(butylamino)-2-methylpyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 109361604
N-butylazetidine-1-carbothioamide
CID 115576699
N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]pentan-1-amine
CID 62573588
4-(3-methylphenyl)piperazine-1-carbohydrazide
CID 43163880
2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 4741226
4-benzoyl-N-butylpiperazine-1-carbothioamide
CID 7945044
2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxo-N-(3-phenylpropyl)acetamide
CID 108986075

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(3-methylphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-butyl-4-(3-methylphenyl)piperazine-1-carbothioamide (CID 115575040) is N-butyl-4-(3-methylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-butyl-4-(3-methylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-butyl-4-(3-methylphenyl)piperazine-1-carbothioamide is CCCCNC(=S)N1CCN(c2cccc(C)c2)CC1.
What is the InChIKey of N-butyl-4-(3-methylphenyl)piperazine-1-carbothioamide?
The InChIKey is HDKWZUFXSCCIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-3-4-8-17-16(20)19-11-9-18(10-12-19)15-7-5-6-14(2)13-15/h5-7,13H,3-4,8-12H2,1-2H3,(H,17,20).
What are the key properties of N-butyl-4-(3-methylphenyl)piperazine-1-carbothioamide?
N-butyl-4-(3-methylphenyl)piperazine-1-carbothioamide has a molecular weight of 291.46 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(3-methylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 115575040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).