1-(1H-indazol-6-yl)-3-prop-2-enylthiourea

C11H12N4S — CID 2396742

IUPAC1-(1H-indazol-6-yl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C11H12N4S/c1-2-5-12-11(16)14-9-4-3-8-7-13-15-10(8)6-9/h2-4,6-7H,1,5H2,(H,13,15)(H2,12,14,16)
InChIKeyZHYXBYBOKPQEIE-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.04
Rot. Bonds3

About 1-(1H-indazol-6-yl)-3-prop-2-enylthiourea

1-(1H-indazol-6-yl)-3-prop-2-enylthiourea (PubChem CID 2396742) has the molecular formula C11H12N4S and a molecular weight of 232.31 g/mol. Its IUPAC name is 1-(1H-indazol-6-yl)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(1H-indazol-6-yl)-3-prop-2-enylthiourea
PubChem CID2396742
Molecular FormulaC11H12N4S
Molecular Weight232.31 g/mol
Exact Mass232.08
IUPAC Name1-(1H-indazol-6-yl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C11H12N4S/c1-2-5-12-11(16)14-9-4-3-8-7-13-15-10(8)6-9/h2-4,6-7H,1,5H2,(H,13,15)(H2,12,14,16)
InChIKeyZHYXBYBOKPQEIE-UHFFFAOYSA-N
XLogP2.04
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1H-Indazol-6-amine
CID 81423
Indanidine
CID 121925
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
3-1H-indazol-4-yl-1-{[4-(trifluoromethyl)phenyl]methyl}urea
CID 11416356
1-{[4-(azepan-1-yl)-3,5-difluorophenyl]methyl}-3-1H-indazol-4-ylurea
CID 16749351
3-1H-indazol-4-yl-1-{[3-(trifluoromethyl)phenyl]methyl}urea
CID 22337600
(6-methyl-1H-indazol-5-yl)thiourea
CID 1482600
N-(1H-indazol-6-yl)thiourea
CID 2764168
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
N-benzoyl-N'-(1H-indazol-6-yl)thiourea
CID 1481180

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indazol-6-yl)-3-prop-2-enylthiourea?
The IUPAC name of 1-(1H-indazol-6-yl)-3-prop-2-enylthiourea (CID 2396742) is 1-(1H-indazol-6-yl)-3-prop-2-enylthiourea.
What is the SMILES notation for 1-(1H-indazol-6-yl)-3-prop-2-enylthiourea?
The canonical SMILES for 1-(1H-indazol-6-yl)-3-prop-2-enylthiourea is C=CCNC(=S)Nc1ccc2cn[nH]c2c1.
What is the InChIKey of 1-(1H-indazol-6-yl)-3-prop-2-enylthiourea?
The InChIKey is ZHYXBYBOKPQEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4S/c1-2-5-12-11(16)14-9-4-3-8-7-13-15-10(8)6-9/h2-4,6-7H,1,5H2,(H,13,15)(H2,12,14,16).
What are the key properties of 1-(1H-indazol-6-yl)-3-prop-2-enylthiourea?
1-(1H-indazol-6-yl)-3-prop-2-enylthiourea has a molecular weight of 232.31 g/mol, XLogP of 2.04, 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-prop-2-enylthiourea is sourced from PubChem (CID 2396742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).