1-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea

C17H22N4OS — CID 135816182

IUPAC1-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
SMILESCc1cccc2c(/N=N/C(=S)N[C@@H]3CCCC[C@@H]3C)c(O)[nH]c12
InChIInChI=1S/C17H22N4OS/c1-10-6-3-4-9-13(10)18-17(23)21-20-15-12-8-5-7-11(2)14(12)19-16(15)22/h5,7-8,10,13,19,22H,3-4,6,9H2,1-2H3,(H,18,23)/b21-20+/t10-,13+/m0/s1
InChIKeyGWYWVDGBPGRBJE-JJIRCQGVSA-N
MW330.46 g/mol
LogP4.72
Rot. Bonds2

About 1-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea

1-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea (PubChem CID 135816182) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 1-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
PubChem CID135816182
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name1-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
SMILESCc1cccc2c(/N=N/C(=S)N[C@@H]3CCCC[C@@H]3C)c(O)[nH]c12
InChIInChI=1S/C17H22N4OS/c1-10-6-3-4-9-13(10)18-17(23)21-20-15-12-8-5-7-11(2)14(12)19-16(15)22/h5,7-8,10,13,19,22H,3-4,6,9H2,1-2H3,(H,18,23)/b21-20+/t10-,13+/m0/s1
InChIKeyGWYWVDGBPGRBJE-JJIRCQGVSA-N
XLogP4.72
TPSA72.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 54.72
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-1H-indol-3-yl)imino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 135816103
(2-hydroxy-7-methyl-1H-indol-3-yl)iminourea
CID 788841
1-(2,3-dimethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
CID 4311007
1-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 9122065
2-methyl-N-[(1R,2S)-2-methylcyclohexyl]benzamide
CID 804412
3-(1,3-benzothiazol-2-yldiazenyl)-7-methyl-1H-indol-2-ol
CID 135775140
1-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 9122213
1-cyclohexyl-3-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]thiourea
CID 3990281
1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(4-methylphenyl)methylideneamino]thiourea
CID 9122245
4-fluoro-N-[(1R,2S)-2-methylcyclohexyl]benzamide
CID 2098476
1-(2,6-dichlorophenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8657490
1-benzyl-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 7924746

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea (CID 135816182) is 1-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea is Cc1cccc2c(/N=N/C(=S)N[C@@H]3CCCC[C@@H]3C)c(O)[nH]c12.
What is the InChIKey of 1-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
The InChIKey is GWYWVDGBPGRBJE-JJIRCQGVSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-10-6-3-4-9-13(10)18-17(23)21-20-15-12-8-5-7-11(2)14(12)19-16(15)22/h5,7-8,10,13,19,22H,3-4,6,9H2,1-2H3,(H,18,23)/b21-20+/t10-,13+/m0/s1.
What are the key properties of 1-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
1-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea has a molecular weight of 330.46 g/mol, XLogP of 4.72, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 135816182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).