3-methyl-4-[(Z)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

C16H18N6S3 — CID 9358898

IUPAC3-methyl-4-[(Z)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1/N=C\c1sc(N2CCCCC2)nc1-c1cccs1
InChIInChI=1S/C16H18N6S3/c1-11-19-20-15(23)22(11)17-10-13-14(12-6-5-9-24-12)18-16(25-13)21-7-3-2-4-8-21/h5-6,9-10H,2-4,7-8H2,1H3,(H,20,23)/b17-10-
InChIKeyJCPIMYSBLBEINM-YVLHZVERSA-N
MW390.56 g/mol
LogP4.31
Rot. Bonds4

About 3-methyl-4-[(Z)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-methyl-4-[(Z)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 9358898) has the molecular formula C16H18N6S3 and a molecular weight of 390.56 g/mol. Its IUPAC name is 3-methyl-4-[(Z)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-methyl-4-[(Z)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID9358898
Molecular FormulaC16H18N6S3
Molecular Weight390.56 g/mol
Exact Mass390.08
IUPAC Name3-methyl-4-[(Z)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1/N=C\c1sc(N2CCCCC2)nc1-c1cccs1
InChIInChI=1S/C16H18N6S3/c1-11-19-20-15(23)22(11)17-10-13-14(12-6-5-9-24-12)18-16(25-13)21-7-3-2-4-8-21/h5-6,9-10H,2-4,7-8H2,1H3,(H,20,23)/b17-10-
InChIKeyJCPIMYSBLBEINM-YVLHZVERSA-N
XLogP4.31
TPSA62.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.56
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(Z)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-methyl-4-[(Z)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 9358898) is 3-methyl-4-[(Z)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-methyl-4-[(Z)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-methyl-4-[(Z)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1/N=C\c1sc(N2CCCCC2)nc1-c1cccs1.
What is the InChIKey of 3-methyl-4-[(Z)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is JCPIMYSBLBEINM-YVLHZVERSA-N. The full InChI is InChI=1S/C16H18N6S3/c1-11-19-20-15(23)22(11)17-10-13-14(12-6-5-9-24-12)18-16(25-13)21-7-3-2-4-8-21/h5-6,9-10H,2-4,7-8H2,1H3,(H,20,23)/b17-10-.
What are the key properties of 3-methyl-4-[(Z)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-methyl-4-[(Z)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 390.56 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(Z)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9358898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).