N-phenyl-4-propan-2-ylpiperazine-1-carbothioamide

C14H21N3S — CID 45366687

IUPACN-phenyl-4-propan-2-ylpiperazine-1-carbothioamide
SMILESCC(C)N1CCN(C(=S)Nc2ccccc2)CC1
InChIInChI=1S/C14H21N3S/c1-12(2)16-8-10-17(11-9-16)14(18)15-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,15,18)
InChIKeyNCWSSQBAWWQHGD-UHFFFAOYSA-N
MW263.41 g/mol
LogP2.41
Rot. Bonds2

About N-phenyl-4-propan-2-ylpiperazine-1-carbothioamide

N-phenyl-4-propan-2-ylpiperazine-1-carbothioamide (PubChem CID 45366687) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is N-phenyl-4-propan-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-phenyl-4-propan-2-ylpiperazine-1-carbothioamide
PubChem CID45366687
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC NameN-phenyl-4-propan-2-ylpiperazine-1-carbothioamide
SMILESCC(C)N1CCN(C(=S)Nc2ccccc2)CC1
InChIInChI=1S/C14H21N3S/c1-12(2)16-8-10-17(11-9-16)14(18)15-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,15,18)
InChIKeyNCWSSQBAWWQHGD-UHFFFAOYSA-N
XLogP2.41
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 52.41
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

4-benzhydryl-N-phenylpiperazine-1-carbothioamide
CID 1109251
4-(2-methylpropyl)-N-phenylpiperazine-1-carbothioamide
CID 45366684
N-phenyl-4-propan-2-ylazepane-1-carbothioamide
CID 115627654
N-(3-chlorophenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide
CID 3310335
N-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide
CID 115629749
N-phenylmorpholine-4-carbothioamide
CID 139054920
4-benzhydryl-N-(4-fluorophenyl)piperazine-1-carbothioamide
CID 1076537
N-(3,4-dimethylphenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide
CID 3771524
4-benzhydryl-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide
CID 1076538
1-(1-phenylethenyl)-4-propan-2-ylpiperazine
CID 122606078
2-methyl-1-N,4-N-diphenylpiperazine-1,4-dicarbothioamide
CID 4085607
3,3-dimethyl-N-phenylpyrrolidine-1-carbothioamide
CID 115662460

Frequently Asked Questions

What is the IUPAC name of N-phenyl-4-propan-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-phenyl-4-propan-2-ylpiperazine-1-carbothioamide (CID 45366687) is N-phenyl-4-propan-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-phenyl-4-propan-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-phenyl-4-propan-2-ylpiperazine-1-carbothioamide is CC(C)N1CCN(C(=S)Nc2ccccc2)CC1.
What is the InChIKey of N-phenyl-4-propan-2-ylpiperazine-1-carbothioamide?
The InChIKey is NCWSSQBAWWQHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-12(2)16-8-10-17(11-9-16)14(18)15-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,15,18).
What are the key properties of N-phenyl-4-propan-2-ylpiperazine-1-carbothioamide?
N-phenyl-4-propan-2-ylpiperazine-1-carbothioamide has a molecular weight of 263.41 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-4-propan-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 45366687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).