1-(4-chlorophenyl)-3-(1H-indazol-6-yl)thiourea

C14H11ClN4S — CID 2396811

IUPAC1-(4-chlorophenyl)-3-(1H-indazol-6-yl)thiourea
SMILESS=C(Nc1ccc(Cl)cc1)Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C14H11ClN4S/c15-10-2-5-11(6-3-10)17-14(20)18-12-4-1-9-8-16-19-13(9)7-12/h1-8H,(H,16,19)(H2,17,18,20)
InChIKeySVGIDUTZYYPDQM-UHFFFAOYSA-N
MW302.79 g/mol
LogP4.03
Rot. Bonds2

About 1-(4-chlorophenyl)-3-(1H-indazol-6-yl)thiourea

1-(4-chlorophenyl)-3-(1H-indazol-6-yl)thiourea (PubChem CID 2396811) has the molecular formula C14H11ClN4S and a molecular weight of 302.79 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(1H-indazol-6-yl)thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(1H-indazol-6-yl)thiourea
PubChem CID2396811
Molecular FormulaC14H11ClN4S
Molecular Weight302.79 g/mol
Exact Mass302.04
IUPAC Name1-(4-chlorophenyl)-3-(1H-indazol-6-yl)thiourea
SMILESS=C(Nc1ccc(Cl)cc1)Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C14H11ClN4S/c15-10-2-5-11(6-3-10)17-14(20)18-12-4-1-9-8-16-19-13(9)7-12/h1-8H,(H,16,19)(H2,17,18,20)
InChIKeySVGIDUTZYYPDQM-UHFFFAOYSA-N
XLogP4.03
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.79
LogP ≤ 54.03
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-(4-chlorophenyl)-3-(1H-indazol-6-yl)thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-(1H-indazol-6-yl)thiourea (CID 2396811) is 1-(4-chlorophenyl)-3-(1H-indazol-6-yl)thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(1H-indazol-6-yl)thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(1H-indazol-6-yl)thiourea is S=C(Nc1ccc(Cl)cc1)Nc1ccc2cn[nH]c2c1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(1H-indazol-6-yl)thiourea?
The InChIKey is SVGIDUTZYYPDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4S/c15-10-2-5-11(6-3-10)17-14(20)18-12-4-1-9-8-16-19-13(9)7-12/h1-8H,(H,16,19)(H2,17,18,20).
What are the key properties of 1-(4-chlorophenyl)-3-(1H-indazol-6-yl)thiourea?
1-(4-chlorophenyl)-3-(1H-indazol-6-yl)thiourea has a molecular weight of 302.79 g/mol, XLogP of 4.03, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(1H-indazol-6-yl)thiourea is sourced from PubChem (CID 2396811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).