1-[(E)-(2-methylcyclohexylidene)amino]-3-(4-propan-2-ylphenyl)thiourea

C17H25N3S — CID 74766382

IUPAC1-[(E)-(2-methylcyclohexylidene)amino]-3-(4-propan-2-ylphenyl)thiourea
SMILESCC1CCCC/C1=N\NC(=S)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C17H25N3S/c1-12(2)14-8-10-15(11-9-14)18-17(21)20-19-16-7-5-4-6-13(16)3/h8-13H,4-7H2,1-3H3,(H2,18,20,21)/b19-16+
InChIKeyYKNYKAVWSIIXCS-KNTRCKAVSA-N
MW303.47 g/mol
LogP4.66
Rot. Bonds3

About 1-[(E)-(2-methylcyclohexylidene)amino]-3-(4-propan-2-ylphenyl)thiourea

1-[(E)-(2-methylcyclohexylidene)amino]-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 74766382) has the molecular formula C17H25N3S and a molecular weight of 303.47 g/mol. Its IUPAC name is 1-[(E)-(2-methylcyclohexylidene)amino]-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(2-methylcyclohexylidene)amino]-3-(4-propan-2-ylphenyl)thiourea
PubChem CID74766382
Molecular FormulaC17H25N3S
Molecular Weight303.47 g/mol
Exact Mass303.18
IUPAC Name1-[(E)-(2-methylcyclohexylidene)amino]-3-(4-propan-2-ylphenyl)thiourea
SMILESCC1CCCC/C1=N\NC(=S)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C17H25N3S/c1-12(2)14-8-10-15(11-9-14)18-17(21)20-19-16-7-5-4-6-13(16)3/h8-13H,4-7H2,1-3H3,(H2,18,20,21)/b19-16+
InChIKeyYKNYKAVWSIIXCS-KNTRCKAVSA-N
XLogP4.66
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxyphenyl)-3-[[(2S)-2-methylcyclohexylidene]amino]thiourea
CID 7966051
1-methyl-3-[(Z)-(2-methylcyclohexylidene)amino]thiourea
CID 6380013
1-methyl-3-[(E)-(2-methylcyclohexylidene)amino]thiourea
CID 6024955
1-(2-adamantylideneamino)-3-(4-propan-2-ylphenyl)thiourea
CID 18267005
(3R)-3-methyl-N-(4-propan-2-ylphenyl)piperidine-1-carbothioamide
CID 2545018
1-[(1R,2R)-2-methylcyclohexyl]-3-[[(2S)-2-methylcyclohexylidene]amino]thiourea
CID 11936748
N'-[(Z)-[(2R)-2-methylcyclohexylidene]amino]-N-(4-methylphenyl)butanediamide
CID 6941303
N-(4-bromophenyl)-N'-[(Z)-[(2S)-2-methylcyclohexylidene]amino]butanediamide
CID 7346988
N'-[(Z)-[(2R)-2-methylcyclohexylidene]amino]-N-phenylbutanediamide
CID 5413708
1-(pentan-3-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea
CID 18225939
1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100716350
N-(4-propan-2-ylphenyl)cyclohexanecarboxamide
CID 849011

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2-methylcyclohexylidene)amino]-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-[(E)-(2-methylcyclohexylidene)amino]-3-(4-propan-2-ylphenyl)thiourea (CID 74766382) is 1-[(E)-(2-methylcyclohexylidene)amino]-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-(2-methylcyclohexylidene)amino]-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-[(E)-(2-methylcyclohexylidene)amino]-3-(4-propan-2-ylphenyl)thiourea is CC1CCCC/C1=N\NC(=S)Nc1ccc(C(C)C)cc1.
What is the InChIKey of 1-[(E)-(2-methylcyclohexylidene)amino]-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is YKNYKAVWSIIXCS-KNTRCKAVSA-N. The full InChI is InChI=1S/C17H25N3S/c1-12(2)14-8-10-15(11-9-14)18-17(21)20-19-16-7-5-4-6-13(16)3/h8-13H,4-7H2,1-3H3,(H2,18,20,21)/b19-16+.
What are the key properties of 1-[(E)-(2-methylcyclohexylidene)amino]-3-(4-propan-2-ylphenyl)thiourea?
1-[(E)-(2-methylcyclohexylidene)amino]-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 303.47 g/mol, XLogP of 4.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-methylcyclohexylidene)amino]-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 74766382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).