4-[4-(cyclopropylmethyl)piperazin-1-yl]butanethioamide

C12H23N3S — CID 61441588

IUPAC4-[4-(cyclopropylmethyl)piperazin-1-yl]butanethioamide
SMILESNC(=S)CCCN1CCN(CC2CC2)CC1
InChIInChI=1S/C12H23N3S/c13-12(16)2-1-5-14-6-8-15(9-7-14)10-11-3-4-11/h11H,1-10H2,(H2,13,16)
InChIKeyPJWOJHGSAOAKRI-UHFFFAOYSA-N
MW241.40 g/mol
LogP1.08
Rot. Bonds6

About 4-[4-(cyclopropylmethyl)piperazin-1-yl]butanethioamide

4-[4-(cyclopropylmethyl)piperazin-1-yl]butanethioamide (PubChem CID 61441588) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is 4-[4-(cyclopropylmethyl)piperazin-1-yl]butanethioamide.

Molecular Properties

Compound Name4-[4-(cyclopropylmethyl)piperazin-1-yl]butanethioamide
PubChem CID61441588
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC Name4-[4-(cyclopropylmethyl)piperazin-1-yl]butanethioamide
SMILESNC(=S)CCCN1CCN(CC2CC2)CC1
InChIInChI=1S/C12H23N3S/c13-12(16)2-1-5-14-6-8-15(9-7-14)10-11-3-4-11/h11H,1-10H2,(H2,13,16)
InChIKeyPJWOJHGSAOAKRI-UHFFFAOYSA-N
XLogP1.08
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[4-(cyclopropylmethyl)piperazin-1-yl]butanethioamide?
The IUPAC name of 4-[4-(cyclopropylmethyl)piperazin-1-yl]butanethioamide (CID 61441588) is 4-[4-(cyclopropylmethyl)piperazin-1-yl]butanethioamide.
What is the SMILES notation for 4-[4-(cyclopropylmethyl)piperazin-1-yl]butanethioamide?
The canonical SMILES for 4-[4-(cyclopropylmethyl)piperazin-1-yl]butanethioamide is NC(=S)CCCN1CCN(CC2CC2)CC1.
What is the InChIKey of 4-[4-(cyclopropylmethyl)piperazin-1-yl]butanethioamide?
The InChIKey is PJWOJHGSAOAKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c13-12(16)2-1-5-14-6-8-15(9-7-14)10-11-3-4-11/h11H,1-10H2,(H2,13,16).
What are the key properties of 4-[4-(cyclopropylmethyl)piperazin-1-yl]butanethioamide?
4-[4-(cyclopropylmethyl)piperazin-1-yl]butanethioamide has a molecular weight of 241.40 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclopropylmethyl)piperazin-1-yl]butanethioamide is sourced from PubChem (CID 61441588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).