N-propylpiperazine-1-carbothioamide

C8H17N3S — CID 58748932

IUPACN-propylpiperazine-1-carbothioamide
SMILESCCCNC(=S)N1CCNCC1
InChIInChI=1S/C8H17N3S/c1-2-3-10-8(12)11-6-4-9-5-7-11/h9H,2-7H2,1H3,(H,10,12)
InChIKeyWTMIUHNZLFUOIP-UHFFFAOYSA-N
MW187.31 g/mol
LogP0.18
Rot. Bonds2

About N-propylpiperazine-1-carbothioamide

N-propylpiperazine-1-carbothioamide (PubChem CID 58748932) has the molecular formula C8H17N3S and a molecular weight of 187.31 g/mol. Its IUPAC name is N-propylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-propylpiperazine-1-carbothioamide
PubChem CID58748932
Molecular FormulaC8H17N3S
Molecular Weight187.31 g/mol
Exact Mass187.11
IUPAC NameN-propylpiperazine-1-carbothioamide
SMILESCCCNC(=S)N1CCNCC1
InChIInChI=1S/C8H17N3S/c1-2-3-10-8(12)11-6-4-9-5-7-11/h9H,2-7H2,1H3,(H,10,12)
InChIKeyWTMIUHNZLFUOIP-UHFFFAOYSA-N
XLogP0.18
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-propylpiperazine-1-carbothioamide?
The IUPAC name of N-propylpiperazine-1-carbothioamide (CID 58748932) is N-propylpiperazine-1-carbothioamide.
What is the SMILES notation for N-propylpiperazine-1-carbothioamide?
The canonical SMILES for N-propylpiperazine-1-carbothioamide is CCCNC(=S)N1CCNCC1.
What is the InChIKey of N-propylpiperazine-1-carbothioamide?
The InChIKey is WTMIUHNZLFUOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3S/c1-2-3-10-8(12)11-6-4-9-5-7-11/h9H,2-7H2,1H3,(H,10,12).
What are the key properties of N-propylpiperazine-1-carbothioamide?
N-propylpiperazine-1-carbothioamide has a molecular weight of 187.31 g/mol, XLogP of 0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-propylpiperazine-1-carbothioamide is sourced from PubChem (CID 58748932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).