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

C16H16N4S — CID 2396748

IUPAC1-(4-ethylphenyl)-3-(1H-indazol-6-yl)thiourea
SMILESCCc1ccc(NC(=S)Nc2ccc3cn[nH]c3c2)cc1
InChIInChI=1S/C16H16N4S/c1-2-11-3-6-13(7-4-11)18-16(21)19-14-8-5-12-10-17-20-15(12)9-14/h3-10H,2H2,1H3,(H,17,20)(H2,18,19,21)
InChIKeyMIZUYLIVYNGPNN-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.93
Rot. Bonds3

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

1-(4-ethylphenyl)-3-(1H-indazol-6-yl)thiourea (PubChem CID 2396748) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-(1H-indazol-6-yl)thiourea.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-(1H-indazol-6-yl)thiourea
PubChem CID2396748
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name1-(4-ethylphenyl)-3-(1H-indazol-6-yl)thiourea
SMILESCCc1ccc(NC(=S)Nc2ccc3cn[nH]c3c2)cc1
InChIInChI=1S/C16H16N4S/c1-2-11-3-6-13(7-4-11)18-16(21)19-14-8-5-12-10-17-20-15(12)9-14/h3-10H,2H2,1H3,(H,17,20)(H2,18,19,21)
InChIKeyMIZUYLIVYNGPNN-UHFFFAOYSA-N
XLogP3.93
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(4-ethylphenyl)methyl]-1H-indazol-6-amine
CID 43743407
1-(1H-indazol-6-yl)-3-(3-methylphenyl)thiourea
CID 3437722
1-(1H-indazol-6-yl)-3-(4-phenoxyphenyl)thiourea
CID 5115143
N-ethyl-N'-(1H-indazol-6-yl)oxamide
CID 108521463
N-[4-(diethylamino)phenyl]-N'-(1H-indazol-6-yl)oxamide
CID 108530092
1-[3-(dimethylsulfamoyl)phenyl]-3-(1H-indazol-6-yl)thiourea
CID 4235162
1-(1H-indazol-6-yl)-3-(4-methylphenyl)urea
CID 4256141
N-(1H-indazol-6-ylcarbamothioyl)furan-2-carboxamide
CID 91824430
1-(4-ethylphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea
CID 17123887
2-(4-aminophenyl)-N-(1H-indazol-6-yl)acetamide
CID 43710788
N-(1H-indazol-6-yl)-3-(4-methylphenyl)propanamide
CID 36563064
N-(3-ethylphenyl)-1H-indazole-6-carboxamide
CID 60715268

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-(1H-indazol-6-yl)thiourea?
The IUPAC name of 1-(4-ethylphenyl)-3-(1H-indazol-6-yl)thiourea (CID 2396748) is 1-(4-ethylphenyl)-3-(1H-indazol-6-yl)thiourea.
What is the SMILES notation for 1-(4-ethylphenyl)-3-(1H-indazol-6-yl)thiourea?
The canonical SMILES for 1-(4-ethylphenyl)-3-(1H-indazol-6-yl)thiourea is CCc1ccc(NC(=S)Nc2ccc3cn[nH]c3c2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-(1H-indazol-6-yl)thiourea?
The InChIKey is MIZUYLIVYNGPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c1-2-11-3-6-13(7-4-11)18-16(21)19-14-8-5-12-10-17-20-15(12)9-14/h3-10H,2H2,1H3,(H,17,20)(H2,18,19,21).
What are the key properties of 1-(4-ethylphenyl)-3-(1H-indazol-6-yl)thiourea?
1-(4-ethylphenyl)-3-(1H-indazol-6-yl)thiourea has a molecular weight of 296.40 g/mol, XLogP of 3.93, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-(1H-indazol-6-yl)thiourea is sourced from PubChem (CID 2396748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).