1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]ethylideneamino]thiourea

C22H32N4O2S — CID 9121962

IUPAC1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]ethylideneamino]thiourea
SMILESC/C(=N/NC(=S)N[C@@H]1CCCC[C@H]1C)c1ccc(OCC(=O)N2CCCC2)cc1
InChIInChI=1S/C22H32N4O2S/c1-16-7-3-4-8-20(16)23-22(29)25-24-17(2)18-9-11-19(12-10-18)28-15-21(27)26-13-5-6-14-26/h9-12,16,20H,3-8,13-15H2,1-2H3,(H2,23,25,29)/b24-17-/t16-,20-/m1/s1
InChIKeyIICMQQUIWJWEOF-IKOYNVNZSA-N
MW416.59 g/mol
LogP3.45
Rot. Bonds6

About 1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]ethylideneamino]thiourea

1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]ethylideneamino]thiourea (PubChem CID 9121962) has the molecular formula C22H32N4O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is 1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]ethylideneamino]thiourea.

Molecular Properties

Compound Name1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]ethylideneamino]thiourea
PubChem CID9121962
Molecular FormulaC22H32N4O2S
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC Name1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]ethylideneamino]thiourea
SMILESC/C(=N/NC(=S)N[C@@H]1CCCC[C@H]1C)c1ccc(OCC(=O)N2CCCC2)cc1
InChIInChI=1S/C22H32N4O2S/c1-16-7-3-4-8-20(16)23-22(29)25-24-17(2)18-9-11-19(12-10-18)28-15-21(27)26-13-5-6-14-26/h9-12,16,20H,3-8,13-15H2,1-2H3,(H2,23,25,29)/b24-17-/t16-,20-/m1/s1
InChIKeyIICMQQUIWJWEOF-IKOYNVNZSA-N
XLogP3.45
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 53.45
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

N'-[(Z)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]ethylideneamino]oxamide
CID 9120802
1-[(1S,2R)-2-methylcyclohexyl]-3-[(Z)-1-(4-nitrophenyl)ethylideneamino]thiourea
CID 9122115
N-[(Z)-1-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]ethylideneamino]pyridine-2-carboxamide
CID 9015535
2-fluoro-N-[(Z)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]ethylideneamino]benzamide
CID 9235557
4-[2-(azepan-1-yl)-2-oxoethoxy]benzenecarbothioamide
CID 24689917
2-[4-[(Z)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]phenoxy]-1-piperidin-1-ylethanone
CID 9058315
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(Z)-1-(4-methylsulfonylphenyl)ethylideneamino]thiourea
CID 11928021
1-[(1S,2R)-2-methylcyclohexyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 9122175
N-(4-ethoxyphenyl)-4-[[(1S,2S)-2-methylcyclohexyl]carbamothioylamino]benzamide
CID 8614526
methyl 4-[2-(azetidin-1-yl)-2-oxoethoxy]benzoate
CID 60743515
2-(4-acetamidophenoxy)-N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]acetamide
CID 7203614
4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzamide
CID 18166061

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]ethylideneamino]thiourea?
The IUPAC name of 1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]ethylideneamino]thiourea (CID 9121962) is 1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]ethylideneamino]thiourea.
What is the SMILES notation for 1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]ethylideneamino]thiourea?
The canonical SMILES for 1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]ethylideneamino]thiourea is C/C(=N/NC(=S)N[C@@H]1CCCC[C@H]1C)c1ccc(OCC(=O)N2CCCC2)cc1.
What is the InChIKey of 1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]ethylideneamino]thiourea?
The InChIKey is IICMQQUIWJWEOF-IKOYNVNZSA-N. The full InChI is InChI=1S/C22H32N4O2S/c1-16-7-3-4-8-20(16)23-22(29)25-24-17(2)18-9-11-19(12-10-18)28-15-21(27)26-13-5-6-14-26/h9-12,16,20H,3-8,13-15H2,1-2H3,(H2,23,25,29)/b24-17-/t16-,20-/m1/s1.
What are the key properties of 1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]ethylideneamino]thiourea?
1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]ethylideneamino]thiourea has a molecular weight of 416.59 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]ethylideneamino]thiourea is sourced from PubChem (CID 9121962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).