1-(1H-indazol-6-yl)-3-(4-propan-2-ylphenyl)thiourea

C17H18N4S — CID 4536543

IUPAC1-(1H-indazol-6-yl)-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)Nc2ccc3cn[nH]c3c2)cc1
InChIInChI=1S/C17H18N4S/c1-11(2)12-3-6-14(7-4-12)19-17(22)20-15-8-5-13-10-18-21-16(13)9-15/h3-11H,1-2H3,(H,18,21)(H2,19,20,22)
InChIKeyBVVQQNXMIIZMRK-UHFFFAOYSA-N
MW310.43 g/mol
LogP4.50
Rot. Bonds3

About 1-(1H-indazol-6-yl)-3-(4-propan-2-ylphenyl)thiourea

1-(1H-indazol-6-yl)-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 4536543) has the molecular formula C17H18N4S and a molecular weight of 310.43 g/mol. Its IUPAC name is 1-(1H-indazol-6-yl)-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-(1H-indazol-6-yl)-3-(4-propan-2-ylphenyl)thiourea
PubChem CID4536543
Molecular FormulaC17H18N4S
Molecular Weight310.43 g/mol
Exact Mass310.13
IUPAC Name1-(1H-indazol-6-yl)-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)Nc2ccc3cn[nH]c3c2)cc1
InChIInChI=1S/C17H18N4S/c1-11(2)12-3-6-14(7-4-12)19-17(22)20-15-8-5-13-10-18-21-16(13)9-15/h3-11H,1-2H3,(H,18,21)(H2,19,20,22)
InChIKeyBVVQQNXMIIZMRK-UHFFFAOYSA-N
XLogP4.50
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.50
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-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-(1H-indazol-6-yl)-3-(4-propan-2-ylphenyl)thiourea (CID 4536543) is 1-(1H-indazol-6-yl)-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-(1H-indazol-6-yl)-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-(1H-indazol-6-yl)-3-(4-propan-2-ylphenyl)thiourea is CC(C)c1ccc(NC(=S)Nc2ccc3cn[nH]c3c2)cc1.
What is the InChIKey of 1-(1H-indazol-6-yl)-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is BVVQQNXMIIZMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4S/c1-11(2)12-3-6-14(7-4-12)19-17(22)20-15-8-5-13-10-18-21-16(13)9-15/h3-11H,1-2H3,(H,18,21)(H2,19,20,22).
What are the key properties of 1-(1H-indazol-6-yl)-3-(4-propan-2-ylphenyl)thiourea?
1-(1H-indazol-6-yl)-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 310.43 g/mol, XLogP of 4.50, 3 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-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 4536543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).