1-[(1R,2S)-2-methylcyclohexyl]-3-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]thiourea

C19H28N4OS — CID 9122070

IUPAC1-[(1R,2S)-2-methylcyclohexyl]-3-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]thiourea
SMILESC[C@H]1CCCC[C@H]1NC(=S)N/N=C\c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C19H28N4OS/c1-15-4-2-3-5-18(15)21-19(25)22-20-14-16-6-8-17(9-7-16)23-10-12-24-13-11-23/h6-9,14-15,18H,2-5,10-13H2,1H3,(H2,21,22,25)/b20-14-/t15-,18+/m0/s1
InChIKeyUJKWFZVGXARQQK-KNHIOLBISA-N
MW360.53 g/mol
LogP2.90
Rot. Bonds4

About 1-[(1R,2S)-2-methylcyclohexyl]-3-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]thiourea

1-[(1R,2S)-2-methylcyclohexyl]-3-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]thiourea (PubChem CID 9122070) has the molecular formula C19H28N4OS and a molecular weight of 360.53 g/mol. Its IUPAC name is 1-[(1R,2S)-2-methylcyclohexyl]-3-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-[(1R,2S)-2-methylcyclohexyl]-3-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]thiourea
PubChem CID9122070
Molecular FormulaC19H28N4OS
Molecular Weight360.53 g/mol
Exact Mass360.20
IUPAC Name1-[(1R,2S)-2-methylcyclohexyl]-3-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]thiourea
SMILESC[C@H]1CCCC[C@H]1NC(=S)N/N=C\c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C19H28N4OS/c1-15-4-2-3-5-18(15)21-19(25)22-20-14-16-6-8-17(9-7-16)23-10-12-24-13-11-23/h6-9,14-15,18H,2-5,10-13H2,1H3,(H2,21,22,25)/b20-14-/t15-,18+/m0/s1
InChIKeyUJKWFZVGXARQQK-KNHIOLBISA-N
XLogP2.90
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(4-methylphenyl)methylideneamino]thiourea
CID 9122245
1-[(1S,2R)-2-methylcyclohexyl]-3-(4-morpholin-4-ylphenyl)thiourea
CID 8625596
1,3-bis[(E)-(4-morpholin-4-ylphenyl)methylideneamino]thiourea
CID 6905503
N-[4-[(Z)-[[(1S,2S)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide
CID 9122032
4-[(Z)-[[(1S,2R)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]benzoate
CID 9122165
1-ethyl-3-[(4-morpholin-4-ylphenyl)methylideneamino]thiourea
CID 3479357
1-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 9122213
1-(2,4-dimorpholin-4-ylphenyl)-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8654348
1-[(1R,2S)-2-methylcyclohexyl]-3-[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 9122279
1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 9122277
1-[(1S,2S)-2-methylcyclohexyl]-3-[(Z)-thiophen-3-ylmethylideneamino]thiourea
CID 9122288
1-(2,6-dimethylphenyl)-3-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]thiourea
CID 7930417

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-methylcyclohexyl]-3-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]thiourea?
The IUPAC name of 1-[(1R,2S)-2-methylcyclohexyl]-3-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]thiourea (CID 9122070) is 1-[(1R,2S)-2-methylcyclohexyl]-3-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-[(1R,2S)-2-methylcyclohexyl]-3-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-[(1R,2S)-2-methylcyclohexyl]-3-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]thiourea is C[C@H]1CCCC[C@H]1NC(=S)N/N=C\c1ccc(N2CCOCC2)cc1.
What is the InChIKey of 1-[(1R,2S)-2-methylcyclohexyl]-3-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]thiourea?
The InChIKey is UJKWFZVGXARQQK-KNHIOLBISA-N. The full InChI is InChI=1S/C19H28N4OS/c1-15-4-2-3-5-18(15)21-19(25)22-20-14-16-6-8-17(9-7-16)23-10-12-24-13-11-23/h6-9,14-15,18H,2-5,10-13H2,1H3,(H2,21,22,25)/b20-14-/t15-,18+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-methylcyclohexyl]-3-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]thiourea?
1-[(1R,2S)-2-methylcyclohexyl]-3-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]thiourea has a molecular weight of 360.53 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-methylcyclohexyl]-3-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 9122070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).