1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-pyridin-2-ylthiourea

C16H17N7S — CID 155230931

IUPAC1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-pyridin-2-ylthiourea
SMILESCC(C)n1cnnc1-c1cccc(NC(=S)Nc2ccccn2)n1
InChIInChI=1S/C16H17N7S/c1-11(2)23-10-18-22-15(23)12-6-5-8-14(19-12)21-16(24)20-13-7-3-4-9-17-13/h3-11H,1-2H3,(H2,17,19,20,21,24)
InChIKeyWBNVCPMCKPUPOU-UHFFFAOYSA-N
MW339.43 g/mol
LogP3.12
Rot. Bonds4

About 1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-pyridin-2-ylthiourea

1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-pyridin-2-ylthiourea (PubChem CID 155230931) has the molecular formula C16H17N7S and a molecular weight of 339.43 g/mol. Its IUPAC name is 1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-pyridin-2-ylthiourea.

Molecular Properties

Compound Name1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-pyridin-2-ylthiourea
PubChem CID155230931
Molecular FormulaC16H17N7S
Molecular Weight339.43 g/mol
Exact Mass339.13
IUPAC Name1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-pyridin-2-ylthiourea
SMILESCC(C)n1cnnc1-c1cccc(NC(=S)Nc2ccccn2)n1
InChIInChI=1S/C16H17N7S/c1-11(2)23-10-18-22-15(23)12-6-5-8-14(19-12)21-16(24)20-13-7-3-4-9-17-13/h3-11H,1-2H3,(H2,17,19,20,21,24)
InChIKeyWBNVCPMCKPUPOU-UHFFFAOYSA-N
XLogP3.12
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-pyridin-2-ylthiourea?
The IUPAC name of 1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-pyridin-2-ylthiourea (CID 155230931) is 1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-pyridin-2-ylthiourea.
What is the SMILES notation for 1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-pyridin-2-ylthiourea?
The canonical SMILES for 1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-pyridin-2-ylthiourea is CC(C)n1cnnc1-c1cccc(NC(=S)Nc2ccccn2)n1.
What is the InChIKey of 1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-pyridin-2-ylthiourea?
The InChIKey is WBNVCPMCKPUPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7S/c1-11(2)23-10-18-22-15(23)12-6-5-8-14(19-12)21-16(24)20-13-7-3-4-9-17-13/h3-11H,1-2H3,(H2,17,19,20,21,24).
What are the key properties of 1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-pyridin-2-ylthiourea?
1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-pyridin-2-ylthiourea has a molecular weight of 339.43 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-pyridin-2-ylthiourea is sourced from PubChem (CID 155230931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).