[3-[4-(4-chlorophenyl)piperazin-1-yl]thian-3-yl]methanamine

C16H24ClN3S — CID 62872918

IUPAC[3-[4-(4-chlorophenyl)piperazin-1-yl]thian-3-yl]methanamine
SMILESNCC1(N2CCN(c3ccc(Cl)cc3)CC2)CCCSC1
InChIInChI=1S/C16H24ClN3S/c17-14-2-4-15(5-3-14)19-7-9-20(10-8-19)16(12-18)6-1-11-21-13-16/h2-5H,1,6-13,18H2
InChIKeyDWNLBVLOAIEHAQ-UHFFFAOYSA-N
MW325.91 g/mol
LogP2.69
Rot. Bonds3

About [3-[4-(4-chlorophenyl)piperazin-1-yl]thian-3-yl]methanamine

[3-[4-(4-chlorophenyl)piperazin-1-yl]thian-3-yl]methanamine (PubChem CID 62872918) has the molecular formula C16H24ClN3S and a molecular weight of 325.91 g/mol. Its IUPAC name is [3-[4-(4-chlorophenyl)piperazin-1-yl]thian-3-yl]methanamine.

Molecular Properties

Compound Name[3-[4-(4-chlorophenyl)piperazin-1-yl]thian-3-yl]methanamine
PubChem CID62872918
Molecular FormulaC16H24ClN3S
Molecular Weight325.91 g/mol
Exact Mass325.14
IUPAC Name[3-[4-(4-chlorophenyl)piperazin-1-yl]thian-3-yl]methanamine
SMILESNCC1(N2CCN(c3ccc(Cl)cc3)CC2)CCCSC1
InChIInChI=1S/C16H24ClN3S/c17-14-2-4-15(5-3-14)19-7-9-20(10-8-19)16(12-18)6-1-11-21-13-16/h2-5H,1,6-13,18H2
InChIKeyDWNLBVLOAIEHAQ-UHFFFAOYSA-N
XLogP2.69
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.91
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-chlorophenyl)piperazin-1-yl]thian-3-yl]methanamine?
The IUPAC name of [3-[4-(4-chlorophenyl)piperazin-1-yl]thian-3-yl]methanamine (CID 62872918) is [3-[4-(4-chlorophenyl)piperazin-1-yl]thian-3-yl]methanamine.
What is the SMILES notation for [3-[4-(4-chlorophenyl)piperazin-1-yl]thian-3-yl]methanamine?
The canonical SMILES for [3-[4-(4-chlorophenyl)piperazin-1-yl]thian-3-yl]methanamine is NCC1(N2CCN(c3ccc(Cl)cc3)CC2)CCCSC1.
What is the InChIKey of [3-[4-(4-chlorophenyl)piperazin-1-yl]thian-3-yl]methanamine?
The InChIKey is DWNLBVLOAIEHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3S/c17-14-2-4-15(5-3-14)19-7-9-20(10-8-19)16(12-18)6-1-11-21-13-16/h2-5H,1,6-13,18H2.
What are the key properties of [3-[4-(4-chlorophenyl)piperazin-1-yl]thian-3-yl]methanamine?
[3-[4-(4-chlorophenyl)piperazin-1-yl]thian-3-yl]methanamine has a molecular weight of 325.91 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-chlorophenyl)piperazin-1-yl]thian-3-yl]methanamine is sourced from PubChem (CID 62872918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).