N-phenyl-4-(thian-4-yl)piperazine-1-carbothioamide

C16H23N3S2 — CID 100568635

IUPACN-phenyl-4-(thian-4-yl)piperazine-1-carbothioamide
SMILESS=C(Nc1ccccc1)N1CCN(C2CCSCC2)CC1
InChIInChI=1S/C16H23N3S2/c20-16(17-14-4-2-1-3-5-14)19-10-8-18(9-11-19)15-6-12-21-13-7-15/h1-5,15H,6-13H2,(H,17,20)
InChIKeySUFNPHLISJKCLR-UHFFFAOYSA-N
MW321.51 g/mol
LogP2.90
Rot. Bonds2

About N-phenyl-4-(thian-4-yl)piperazine-1-carbothioamide

N-phenyl-4-(thian-4-yl)piperazine-1-carbothioamide (PubChem CID 100568635) has the molecular formula C16H23N3S2 and a molecular weight of 321.51 g/mol. Its IUPAC name is N-phenyl-4-(thian-4-yl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-phenyl-4-(thian-4-yl)piperazine-1-carbothioamide
PubChem CID100568635
Molecular FormulaC16H23N3S2
Molecular Weight321.51 g/mol
Exact Mass321.13
IUPAC NameN-phenyl-4-(thian-4-yl)piperazine-1-carbothioamide
SMILESS=C(Nc1ccccc1)N1CCN(C2CCSCC2)CC1
InChIInChI=1S/C16H23N3S2/c20-16(17-14-4-2-1-3-5-14)19-10-8-18(9-11-19)15-6-12-21-13-7-15/h1-5,15H,6-13H2,(H,17,20)
InChIKeySUFNPHLISJKCLR-UHFFFAOYSA-N
XLogP2.90
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylphenyl)-4-(thian-4-yl)piperazine-1-carbothioamide
CID 100569091
dimethyl 5-[[4-(thian-4-yl)piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylate
CID 100568977
3-morpholin-4-yl-N-phenylpyrrolidine-1-carbothioamide
CID 115648787
N'-phenyl-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]oxamide
CID 91814292
N-phenylmorpholine-4-carbothioamide
CID 139054920
N-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide
CID 115629749
N-phenyl-4-propan-2-ylpiperazine-1-carbothioamide
CID 45366687
4-benzhydryl-N-phenylpiperazine-1-carbothioamide
CID 1109251
1-phenyl-3-(thian-4-yl)thiourea
CID 115599642
(3S)-3-methyl-N-phenylpiperidine-1-carbothioamide
CID 785499
4-(2,3-dihydro-1H-inden-2-yl)-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide
CID 100567403
4-(1-adamantylmethyl)-N-phenylpiperazine-1-carbothioamide
CID 4557681

Frequently Asked Questions

What is the IUPAC name of N-phenyl-4-(thian-4-yl)piperazine-1-carbothioamide?
The IUPAC name of N-phenyl-4-(thian-4-yl)piperazine-1-carbothioamide (CID 100568635) is N-phenyl-4-(thian-4-yl)piperazine-1-carbothioamide.
What is the SMILES notation for N-phenyl-4-(thian-4-yl)piperazine-1-carbothioamide?
The canonical SMILES for N-phenyl-4-(thian-4-yl)piperazine-1-carbothioamide is S=C(Nc1ccccc1)N1CCN(C2CCSCC2)CC1.
What is the InChIKey of N-phenyl-4-(thian-4-yl)piperazine-1-carbothioamide?
The InChIKey is SUFNPHLISJKCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S2/c20-16(17-14-4-2-1-3-5-14)19-10-8-18(9-11-19)15-6-12-21-13-7-15/h1-5,15H,6-13H2,(H,17,20).
What are the key properties of N-phenyl-4-(thian-4-yl)piperazine-1-carbothioamide?
N-phenyl-4-(thian-4-yl)piperazine-1-carbothioamide has a molecular weight of 321.51 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-4-(thian-4-yl)piperazine-1-carbothioamide is sourced from PubChem (CID 100568635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).