(5-propyl-7-pyridin-3-yl-1H-indazol-3-yl)thiourea

C16H17N5S — CID 87418948

IUPAC(5-propyl-7-pyridin-3-yl-1H-indazol-3-yl)thiourea
SMILESCCCc1cc(-c2cccnc2)c2[nH]nc(NC(N)=S)c2c1
InChIInChI=1S/C16H17N5S/c1-2-4-10-7-12(11-5-3-6-18-9-11)14-13(8-10)15(21-20-14)19-16(17)22/h3,5-9H,2,4H2,1H3,(H4,17,19,20,21,22)
InChIKeyXQLLKIKMQVVFKD-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.23
Rot. Bonds4

About (5-propyl-7-pyridin-3-yl-1H-indazol-3-yl)thiourea

(5-propyl-7-pyridin-3-yl-1H-indazol-3-yl)thiourea (PubChem CID 87418948) has the molecular formula C16H17N5S and a molecular weight of 311.41 g/mol. Its IUPAC name is (5-propyl-7-pyridin-3-yl-1H-indazol-3-yl)thiourea.

Molecular Properties

Compound Name(5-propyl-7-pyridin-3-yl-1H-indazol-3-yl)thiourea
PubChem CID87418948
Molecular FormulaC16H17N5S
Molecular Weight311.41 g/mol
Exact Mass311.12
IUPAC Name(5-propyl-7-pyridin-3-yl-1H-indazol-3-yl)thiourea
SMILESCCCc1cc(-c2cccnc2)c2[nH]nc(NC(N)=S)c2c1
InChIInChI=1S/C16H17N5S/c1-2-4-10-7-12(11-5-3-6-18-9-11)14-13(8-10)15(21-20-14)19-16(17)22/h3,5-9H,2,4H2,1H3,(H4,17,19,20,21,22)
InChIKeyXQLLKIKMQVVFKD-UHFFFAOYSA-N
XLogP3.23
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.23
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-propyl-7-pyridin-3-yl-1H-indazol-3-yl)thiourea?
The IUPAC name of (5-propyl-7-pyridin-3-yl-1H-indazol-3-yl)thiourea (CID 87418948) is (5-propyl-7-pyridin-3-yl-1H-indazol-3-yl)thiourea.
What is the SMILES notation for (5-propyl-7-pyridin-3-yl-1H-indazol-3-yl)thiourea?
The canonical SMILES for (5-propyl-7-pyridin-3-yl-1H-indazol-3-yl)thiourea is CCCc1cc(-c2cccnc2)c2[nH]nc(NC(N)=S)c2c1.
What is the InChIKey of (5-propyl-7-pyridin-3-yl-1H-indazol-3-yl)thiourea?
The InChIKey is XQLLKIKMQVVFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5S/c1-2-4-10-7-12(11-5-3-6-18-9-11)14-13(8-10)15(21-20-14)19-16(17)22/h3,5-9H,2,4H2,1H3,(H4,17,19,20,21,22).
What are the key properties of (5-propyl-7-pyridin-3-yl-1H-indazol-3-yl)thiourea?
(5-propyl-7-pyridin-3-yl-1H-indazol-3-yl)thiourea has a molecular weight of 311.41 g/mol, XLogP of 3.23, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-propyl-7-pyridin-3-yl-1H-indazol-3-yl)thiourea is sourced from PubChem (CID 87418948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).