1-[(1R,2R)-2-(benzylamino)cyclohexyl]-3-(3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl)thiourea

C25H40N4OS — CID 87590690

IUPAC1-[(1R,2R)-2-(benzylamino)cyclohexyl]-3-(3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl)thiourea
SMILESCC(C)(C)C(NC(=S)N[C@@H]1CCCC[C@H]1NCc1ccccc1)C(=O)N1CCCCC1
InChIInChI=1S/C25H40N4OS/c1-25(2,3)22(23(30)29-16-10-5-11-17-29)28-24(31)27-21-15-9-8-14-20(21)26-18-19-12-6-4-7-13-19/h4,6-7,12-13,20-22,26H,5,8-11,14-18H2,1-3H3,(H2,27,28,31)/t20-,21-,22?/m1/s1
InChIKeyOWISJOAHVQMYPH-JAZPPYFYSA-N
MW444.69 g/mol
LogP3.98
Rot. Bonds6

About 1-[(1R,2R)-2-(benzylamino)cyclohexyl]-3-(3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl)thiourea

1-[(1R,2R)-2-(benzylamino)cyclohexyl]-3-(3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl)thiourea (PubChem CID 87590690) has the molecular formula C25H40N4OS and a molecular weight of 444.69 g/mol. Its IUPAC name is 1-[(1R,2R)-2-(benzylamino)cyclohexyl]-3-(3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl)thiourea.

Molecular Properties

Compound Name1-[(1R,2R)-2-(benzylamino)cyclohexyl]-3-(3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl)thiourea
PubChem CID87590690
Molecular FormulaC25H40N4OS
Molecular Weight444.69 g/mol
Exact Mass444.29
IUPAC Name1-[(1R,2R)-2-(benzylamino)cyclohexyl]-3-(3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl)thiourea
SMILESCC(C)(C)C(NC(=S)N[C@@H]1CCCC[C@H]1NCc1ccccc1)C(=O)N1CCCCC1
InChIInChI=1S/C25H40N4OS/c1-25(2,3)22(23(30)29-16-10-5-11-17-29)28-24(31)27-21-15-9-8-14-20(21)26-18-19-12-6-4-7-13-19/h4,6-7,12-13,20-22,26H,5,8-11,14-18H2,1-3H3,(H2,27,28,31)/t20-,21-,22?/m1/s1
InChIKeyOWISJOAHVQMYPH-JAZPPYFYSA-N
XLogP3.98
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.69
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-(benzylamino)cyclohexyl]-3-(3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl)thiourea?
The IUPAC name of 1-[(1R,2R)-2-(benzylamino)cyclohexyl]-3-(3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl)thiourea (CID 87590690) is 1-[(1R,2R)-2-(benzylamino)cyclohexyl]-3-(3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl)thiourea.
What is the SMILES notation for 1-[(1R,2R)-2-(benzylamino)cyclohexyl]-3-(3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl)thiourea?
The canonical SMILES for 1-[(1R,2R)-2-(benzylamino)cyclohexyl]-3-(3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl)thiourea is CC(C)(C)C(NC(=S)N[C@@H]1CCCC[C@H]1NCc1ccccc1)C(=O)N1CCCCC1.
What is the InChIKey of 1-[(1R,2R)-2-(benzylamino)cyclohexyl]-3-(3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl)thiourea?
The InChIKey is OWISJOAHVQMYPH-JAZPPYFYSA-N. The full InChI is InChI=1S/C25H40N4OS/c1-25(2,3)22(23(30)29-16-10-5-11-17-29)28-24(31)27-21-15-9-8-14-20(21)26-18-19-12-6-4-7-13-19/h4,6-7,12-13,20-22,26H,5,8-11,14-18H2,1-3H3,(H2,27,28,31)/t20-,21-,22?/m1/s1.
What are the key properties of 1-[(1R,2R)-2-(benzylamino)cyclohexyl]-3-(3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl)thiourea?
1-[(1R,2R)-2-(benzylamino)cyclohexyl]-3-(3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl)thiourea has a molecular weight of 444.69 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-(benzylamino)cyclohexyl]-3-(3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl)thiourea is sourced from PubChem (CID 87590690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).