N-propan-2-ylpiperazine-1-carbothioamide

C8H17N3S — CID 57357186

IUPACN-propan-2-ylpiperazine-1-carbothioamide
SMILESCC(C)NC(=S)N1CCNCC1
InChIInChI=1S/C8H17N3S/c1-7(2)10-8(12)11-5-3-9-4-6-11/h7,9H,3-6H2,1-2H3,(H,10,12)
InChIKeyTXCFIZRISOHDPT-UHFFFAOYSA-N
MW187.31 g/mol
LogP0.17
Rot. Bonds1

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

N-propan-2-ylpiperazine-1-carbothioamide (PubChem CID 57357186) has the molecular formula C8H17N3S and a molecular weight of 187.31 g/mol. Its IUPAC name is N-propan-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-propan-2-ylpiperazine-1-carbothioamide
PubChem CID57357186
Molecular FormulaC8H17N3S
Molecular Weight187.31 g/mol
Exact Mass187.11
IUPAC NameN-propan-2-ylpiperazine-1-carbothioamide
SMILESCC(C)NC(=S)N1CCNCC1
InChIInChI=1S/C8H17N3S/c1-7(2)10-8(12)11-5-3-9-4-6-11/h7,9H,3-6H2,1-2H3,(H,10,12)
InChIKeyTXCFIZRISOHDPT-UHFFFAOYSA-N
XLogP0.17
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-propan-2-ylpiperazine-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

Frequently Asked Questions

What is the IUPAC name of N-propan-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-propan-2-ylpiperazine-1-carbothioamide (CID 57357186) is N-propan-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-propan-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-propan-2-ylpiperazine-1-carbothioamide is CC(C)NC(=S)N1CCNCC1.
What is the InChIKey of N-propan-2-ylpiperazine-1-carbothioamide?
The InChIKey is TXCFIZRISOHDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3S/c1-7(2)10-8(12)11-5-3-9-4-6-11/h7,9H,3-6H2,1-2H3,(H,10,12).
What are the key properties of N-propan-2-ylpiperazine-1-carbothioamide?
N-propan-2-ylpiperazine-1-carbothioamide has a molecular weight of 187.31 g/mol, XLogP of 0.17, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 57357186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).