N-(4-butylphenyl)-4-methylpiperazine-1-carbothioamide

C16H25N3S — CID 2193235

IUPACN-(4-butylphenyl)-4-methylpiperazine-1-carbothioamide
SMILESCCCCc1ccc(NC(=S)N2CCN(C)CC2)cc1
InChIInChI=1S/C16H25N3S/c1-3-4-5-14-6-8-15(9-7-14)17-16(20)19-12-10-18(2)11-13-19/h6-9H,3-5,10-13H2,1-2H3,(H,17,20)
InChIKeyGVQREZSJEMTPAU-UHFFFAOYSA-N
MW291.46 g/mol
LogP2.97
Rot. Bonds4

About N-(4-butylphenyl)-4-methylpiperazine-1-carbothioamide

N-(4-butylphenyl)-4-methylpiperazine-1-carbothioamide (PubChem CID 2193235) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is N-(4-butylphenyl)-4-methylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-4-methylpiperazine-1-carbothioamide
PubChem CID2193235
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC NameN-(4-butylphenyl)-4-methylpiperazine-1-carbothioamide
SMILESCCCCc1ccc(NC(=S)N2CCN(C)CC2)cc1
InChIInChI=1S/C16H25N3S/c1-3-4-5-14-6-8-15(9-7-14)17-16(20)19-12-10-18(2)11-13-19/h6-9H,3-5,10-13H2,1-2H3,(H,17,20)
InChIKeyGVQREZSJEMTPAU-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-Dihydro-4,4,6-trimethyl-1-(2-methylphenyl)-2(1H)-pyrimidinethione
CID 3034175
Methiuron
CID 3034319
N-(2-Phenylethyl)-N'-phenylthiourea
CID 2760335
p-Tolylthiourea
CID 722833
Krm-iii
CID 736689
1,5-diphenyl-1H-imidazole-2-thiol
CID 807871
1-(3,4-Xylyl)piperazine
CID 2723782
3,4-dihydroquinoline-1(2H)-carbothioamide
CID 914740
Thiourea, N-phenyl-N'-(3-phenylpropyl)-
CID 3549496
3,4-Dihydro-4,4,6-trimethyl-1-(4-methylphenyl)-2(1H)-pyrimidinethione
CID 704292
3,4-Dihydro-4,4,6-trimethyl-1-(3-methylphenyl)-2(1H)-pyrimidinethione
CID 748441
N,N'-Bis(4-methylphenyl)thiourea
CID 688021

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-4-methylpiperazine-1-carbothioamide?
The IUPAC name of N-(4-butylphenyl)-4-methylpiperazine-1-carbothioamide (CID 2193235) is N-(4-butylphenyl)-4-methylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(4-butylphenyl)-4-methylpiperazine-1-carbothioamide?
The canonical SMILES for N-(4-butylphenyl)-4-methylpiperazine-1-carbothioamide is CCCCc1ccc(NC(=S)N2CCN(C)CC2)cc1.
What is the InChIKey of N-(4-butylphenyl)-4-methylpiperazine-1-carbothioamide?
The InChIKey is GVQREZSJEMTPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-3-4-5-14-6-8-15(9-7-14)17-16(20)19-12-10-18(2)11-13-19/h6-9H,3-5,10-13H2,1-2H3,(H,17,20).
What are the key properties of N-(4-butylphenyl)-4-methylpiperazine-1-carbothioamide?
N-(4-butylphenyl)-4-methylpiperazine-1-carbothioamide has a molecular weight of 291.46 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-4-methylpiperazine-1-carbothioamide is sourced from PubChem (CID 2193235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).