1-butyl-3-(1H-indazol-6-yl)thiourea

C12H16N4S — CID 2396753

IUPAC1-butyl-3-(1H-indazol-6-yl)thiourea
SMILESCCCCNC(=S)Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C12H16N4S/c1-2-3-6-13-12(17)15-10-5-4-9-8-14-16-11(9)7-10/h4-5,7-8H,2-3,6H2,1H3,(H,14,16)(H2,13,15,17)
InChIKeyDSBZOUZBEMMXKG-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.65
Rot. Bonds4

About 1-butyl-3-(1H-indazol-6-yl)thiourea

1-butyl-3-(1H-indazol-6-yl)thiourea (PubChem CID 2396753) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is 1-butyl-3-(1H-indazol-6-yl)thiourea.

Molecular Properties

Compound Name1-butyl-3-(1H-indazol-6-yl)thiourea
PubChem CID2396753
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC Name1-butyl-3-(1H-indazol-6-yl)thiourea
SMILESCCCCNC(=S)Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C12H16N4S/c1-2-3-6-13-12(17)15-10-5-4-9-8-14-16-11(9)7-10/h4-5,7-8H,2-3,6H2,1H3,(H,14,16)(H2,13,15,17)
InChIKeyDSBZOUZBEMMXKG-UHFFFAOYSA-N
XLogP2.65
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Indanidine
CID 121925
2-Methyl-2H-indazol-6-amine
CID 590220
N,N'-Di(1H-indazol-6-yl)thiourea
CID 3003797
1-{[4-(azepan-1-yl)-3-fluorophenyl]methyl}-3-1H-indazol-4-ylurea
CID 11338019
1-{[4-(azepan-1-yl)-3,5-difluorophenyl]methyl}-3-1H-indazol-4-ylurea
CID 16749351
(6-methyl-1H-indazol-5-yl)thiourea
CID 1482600
N-(1H-indazol-6-yl)thiourea
CID 2764168
1-[(1-ethyl-2,3-dihydro-1H-indol-5-yl)methyl]-3-1H-indazol-4-ylurea
CID 16749466
3-1H-indazol-4-yl-1-[(1S)-1-(4-methylphenyl)ethyl]urea
CID 24768210
3-1H-indazol-4-yl-1-[(1R)-1-(4-methylphenyl)ethyl]urea
CID 24768211
1-(1H-indazol-6-yl)-3-prop-2-enylthiourea
CID 2396742
1-(1H-indazol-6-yl)-3-phenylthiourea
CID 2396745

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(1H-indazol-6-yl)thiourea?
The IUPAC name of 1-butyl-3-(1H-indazol-6-yl)thiourea (CID 2396753) is 1-butyl-3-(1H-indazol-6-yl)thiourea.
What is the SMILES notation for 1-butyl-3-(1H-indazol-6-yl)thiourea?
The canonical SMILES for 1-butyl-3-(1H-indazol-6-yl)thiourea is CCCCNC(=S)Nc1ccc2cn[nH]c2c1.
What is the InChIKey of 1-butyl-3-(1H-indazol-6-yl)thiourea?
The InChIKey is DSBZOUZBEMMXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-2-3-6-13-12(17)15-10-5-4-9-8-14-16-11(9)7-10/h4-5,7-8H,2-3,6H2,1H3,(H,14,16)(H2,13,15,17).
What are the key properties of 1-butyl-3-(1H-indazol-6-yl)thiourea?
1-butyl-3-(1H-indazol-6-yl)thiourea has a molecular weight of 248.35 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(1H-indazol-6-yl)thiourea is sourced from PubChem (CID 2396753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).