1-[(2-hydroxy-1H-indol-3-yl)imino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea

C16H20N4OS — CID 135816103

IUPAC1-[(2-hydroxy-1H-indol-3-yl)imino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
SMILESC[C@H]1CCCC[C@@H]1NC(=S)/N=N/c1c(O)[nH]c2ccccc12
InChIInChI=1S/C16H20N4OS/c1-10-6-2-4-8-12(10)18-16(22)20-19-14-11-7-3-5-9-13(11)17-15(14)21/h3,5,7,9-10,12,17,21H,2,4,6,8H2,1H3,(H,18,22)/b20-19+/t10-,12-/m0/s1
InChIKeyYIQMGPQTWPXOQM-HWXZTPCRSA-N
MW316.43 g/mol
LogP4.41
Rot. Bonds2

About 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea

1-[(2-hydroxy-1H-indol-3-yl)imino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea (PubChem CID 135816103) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[(2-hydroxy-1H-indol-3-yl)imino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
PubChem CID135816103
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name1-[(2-hydroxy-1H-indol-3-yl)imino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
SMILESC[C@H]1CCCC[C@@H]1NC(=S)/N=N/c1c(O)[nH]c2ccccc12
InChIInChI=1S/C16H20N4OS/c1-10-6-2-4-8-12(10)18-16(22)20-19-14-11-7-3-5-9-13(11)17-15(14)21/h3,5,7,9-10,12,17,21H,2,4,6,8H2,1H3,(H,18,22)/b20-19+/t10-,12-/m0/s1
InChIKeyYIQMGPQTWPXOQM-HWXZTPCRSA-N
XLogP4.41
TPSA72.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 135816182
N-[(2-hydroxy-1H-indol-3-yl)imino]cyclopropanecarboxamide
CID 922351
1-cyclohexyl-3-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]thiourea
CID 3990281
1-(4-butylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
CID 5226108
2-[4-[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoacetyl]piperazin-1-yl]-N-[(2-hydroxy-1H-indol-3-yl)imino]-2-oxoacetamide
CID 137274442
1-[(Z)-2-cyano-3-naphthalen-2-yl-3-oxoprop-1-enyl]-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
CID 136916630
3-(3,4-dihydro-2H-pyrrol-1-ium-5-yldiazenyl)-1H-indol-2-ol
CID 135852417
N-[(2-hydroxy-1H-indol-3-yl)imino]-2-pyrrolidin-1-ylacetamide
CID 3070816
2-(1H-indol-3-yl)-N-[(1S,2R)-2-methylcyclohexyl]-2-oxoacetamide
CID 7117325
N-[(2-hydroxy-1H-indol-3-yl)imino]-2-iodobenzamide
CID 615744
(4S)-N-[(2-hydroxy-1H-indol-3-yl)imino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide
CID 741319
1-benzyl-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 7924746

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea (CID 135816103) is 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea is C[C@H]1CCCC[C@@H]1NC(=S)/N=N/c1c(O)[nH]c2ccccc12.
What is the InChIKey of 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
The InChIKey is YIQMGPQTWPXOQM-HWXZTPCRSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-10-6-2-4-8-12(10)18-16(22)20-19-14-11-7-3-5-9-13(11)17-15(14)21/h3,5,7,9-10,12,17,21H,2,4,6,8H2,1H3,(H,18,22)/b20-19+/t10-,12-/m0/s1.
What are the key properties of 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
1-[(2-hydroxy-1H-indol-3-yl)imino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea has a molecular weight of 316.43 g/mol, XLogP of 4.41, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 135816103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).