[5-(4-chloro-3-pyridinyl)-1H-indazol-3-yl]thiourea

C13H10ClN5S — CID 87418767

IUPAC[5-(4-chloro-3-pyridinyl)-1H-indazol-3-yl]thiourea
SMILESNC(=S)Nc1n[nH]c2ccc(-c3cnccc3Cl)cc12
InChIInChI=1S/C13H10ClN5S/c14-10-3-4-16-6-9(10)7-1-2-11-8(5-7)12(19-18-11)17-13(15)20/h1-6H,(H4,15,17,18,19,20)
InChIKeyCGCLBSZRHCNYOM-UHFFFAOYSA-N
MW303.78 g/mol
LogP2.93
Rot. Bonds2

About [5-(4-chloro-3-pyridinyl)-1H-indazol-3-yl]thiourea

[5-(4-chloro-3-pyridinyl)-1H-indazol-3-yl]thiourea (PubChem CID 87418767) has the molecular formula C13H10ClN5S and a molecular weight of 303.78 g/mol. Its IUPAC name is [5-(4-chloro-3-pyridinyl)-1H-indazol-3-yl]thiourea.

Molecular Properties

Compound Name[5-(4-chloro-3-pyridinyl)-1H-indazol-3-yl]thiourea
PubChem CID87418767
Molecular FormulaC13H10ClN5S
Molecular Weight303.78 g/mol
Exact Mass303.03
IUPAC Name[5-(4-chloro-3-pyridinyl)-1H-indazol-3-yl]thiourea
SMILESNC(=S)Nc1n[nH]c2ccc(-c3cnccc3Cl)cc12
InChIInChI=1S/C13H10ClN5S/c14-10-3-4-16-6-9(10)7-1-2-11-8(5-7)12(19-18-11)17-13(15)20/h1-6H,(H4,15,17,18,19,20)
InChIKeyCGCLBSZRHCNYOM-UHFFFAOYSA-N
XLogP2.93
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.78
LogP ≤ 52.93
H-Bond Donors ≤ 53
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 [5-(4-chloro-3-pyridinyl)-1H-indazol-3-yl]thiourea?
The IUPAC name of [5-(4-chloro-3-pyridinyl)-1H-indazol-3-yl]thiourea (CID 87418767) is [5-(4-chloro-3-pyridinyl)-1H-indazol-3-yl]thiourea.
What is the SMILES notation for [5-(4-chloro-3-pyridinyl)-1H-indazol-3-yl]thiourea?
The canonical SMILES for [5-(4-chloro-3-pyridinyl)-1H-indazol-3-yl]thiourea is NC(=S)Nc1n[nH]c2ccc(-c3cnccc3Cl)cc12.
What is the InChIKey of [5-(4-chloro-3-pyridinyl)-1H-indazol-3-yl]thiourea?
The InChIKey is CGCLBSZRHCNYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN5S/c14-10-3-4-16-6-9(10)7-1-2-11-8(5-7)12(19-18-11)17-13(15)20/h1-6H,(H4,15,17,18,19,20).
What are the key properties of [5-(4-chloro-3-pyridinyl)-1H-indazol-3-yl]thiourea?
[5-(4-chloro-3-pyridinyl)-1H-indazol-3-yl]thiourea has a molecular weight of 303.78 g/mol, XLogP of 2.93, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chloro-3-pyridinyl)-1H-indazol-3-yl]thiourea is sourced from PubChem (CID 87418767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).