1-(1H-indazol-6-yl)-3-(2-methylphenyl)thiourea

C15H14N4S — CID 3893106

IUPAC1-(1H-indazol-6-yl)-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C15H14N4S/c1-10-4-2-3-5-13(10)18-15(20)17-12-7-6-11-9-16-19-14(11)8-12/h2-9H,1H3,(H,16,19)(H2,17,18,20)
InChIKeyULUKGECVKOUCSQ-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.68
Rot. Bonds2

About 1-(1H-indazol-6-yl)-3-(2-methylphenyl)thiourea

1-(1H-indazol-6-yl)-3-(2-methylphenyl)thiourea (PubChem CID 3893106) has the molecular formula C15H14N4S and a molecular weight of 282.37 g/mol. Its IUPAC name is 1-(1H-indazol-6-yl)-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(1H-indazol-6-yl)-3-(2-methylphenyl)thiourea
PubChem CID3893106
Molecular FormulaC15H14N4S
Molecular Weight282.37 g/mol
Exact Mass282.09
IUPAC Name1-(1H-indazol-6-yl)-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C15H14N4S/c1-10-4-2-3-5-13(10)18-15(20)17-12-7-6-11-9-16-19-14(11)8-12/h2-9H,1H3,(H,16,19)(H2,17,18,20)
InChIKeyULUKGECVKOUCSQ-UHFFFAOYSA-N
XLogP3.68
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(1H-indazol-6-yl)-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-(1H-indazol-6-yl)-3-(2-methylphenyl)thiourea (CID 3893106) is 1-(1H-indazol-6-yl)-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-(1H-indazol-6-yl)-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-(1H-indazol-6-yl)-3-(2-methylphenyl)thiourea is Cc1ccccc1NC(=S)Nc1ccc2cn[nH]c2c1.
What is the InChIKey of 1-(1H-indazol-6-yl)-3-(2-methylphenyl)thiourea?
The InChIKey is ULUKGECVKOUCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4S/c1-10-4-2-3-5-13(10)18-15(20)17-12-7-6-11-9-16-19-14(11)8-12/h2-9H,1H3,(H,16,19)(H2,17,18,20).
What are the key properties of 1-(1H-indazol-6-yl)-3-(2-methylphenyl)thiourea?
1-(1H-indazol-6-yl)-3-(2-methylphenyl)thiourea has a molecular weight of 282.37 g/mol, XLogP of 3.68, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indazol-6-yl)-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 3893106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).