1,3-bis(1H-indazol-6-yl)thiourea

C15H12N6S — CID 3003797

IUPAC1,3-bis(1H-indazol-6-yl)thiourea
SMILESS=C(Nc1ccc2cn[nH]c2c1)Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C15H12N6S/c22-15(18-11-3-1-9-7-16-20-13(9)5-11)19-12-4-2-10-8-17-21-14(10)6-12/h1-8H,(H,16,20)(H,17,21)(H2,18,19,22)
InChIKeyOTJWJLLGPAFTIP-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.25
Rot. Bonds2

About 1,3-bis(1H-indazol-6-yl)thiourea

1,3-bis(1H-indazol-6-yl)thiourea (PubChem CID 3003797) has the molecular formula C15H12N6S and a molecular weight of 308.37 g/mol. Its IUPAC name is 1,3-bis(1H-indazol-6-yl)thiourea.

Molecular Properties

Compound Name1,3-bis(1H-indazol-6-yl)thiourea
PubChem CID3003797
Molecular FormulaC15H12N6S
Molecular Weight308.37 g/mol
Exact Mass308.08
IUPAC Name1,3-bis(1H-indazol-6-yl)thiourea
SMILESS=C(Nc1ccc2cn[nH]c2c1)Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C15H12N6S/c22-15(18-11-3-1-9-7-16-20-13(9)5-11)19-12-4-2-10-8-17-21-14(10)6-12/h1-8H,(H,16,20)(H,17,21)(H2,18,19,22)
InChIKeyOTJWJLLGPAFTIP-UHFFFAOYSA-N
XLogP3.25
TPSA81.42 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.25
H-Bond Donors ≤ 54
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 1,3-bis(1H-indazol-6-yl)thiourea?
The IUPAC name of 1,3-bis(1H-indazol-6-yl)thiourea (CID 3003797) is 1,3-bis(1H-indazol-6-yl)thiourea.
What is the SMILES notation for 1,3-bis(1H-indazol-6-yl)thiourea?
The canonical SMILES for 1,3-bis(1H-indazol-6-yl)thiourea is S=C(Nc1ccc2cn[nH]c2c1)Nc1ccc2cn[nH]c2c1.
What is the InChIKey of 1,3-bis(1H-indazol-6-yl)thiourea?
The InChIKey is OTJWJLLGPAFTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6S/c22-15(18-11-3-1-9-7-16-20-13(9)5-11)19-12-4-2-10-8-17-21-14(10)6-12/h1-8H,(H,16,20)(H,17,21)(H2,18,19,22).
What are the key properties of 1,3-bis(1H-indazol-6-yl)thiourea?
1,3-bis(1H-indazol-6-yl)thiourea has a molecular weight of 308.37 g/mol, XLogP of 3.25, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1H-indazol-6-yl)thiourea is sourced from PubChem (CID 3003797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).