1-[[(2R)-2-(4-cyanophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea

C18H24N4O2S — CID 8768879

IUPAC1-[[(2R)-2-(4-cyanophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
SMILESC[C@@H]1CCCC[C@@H]1NC(=S)NNC(=O)[C@@H](C)Oc1ccc(C#N)cc1
InChIInChI=1S/C18H24N4O2S/c1-12-5-3-4-6-16(12)20-18(25)22-21-17(23)13(2)24-15-9-7-14(11-19)8-10-15/h7-10,12-13,16H,3-6H2,1-2H3,(H,21,23)(H2,20,22,25)/t12-,13-,16+/m1/s1
InChIKeyOOZWXAYFAVVJSD-IOASZLSFSA-N
MW360.48 g/mol
LogP2.40
Rot. Bonds4

About 1-[[(2R)-2-(4-cyanophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea

1-[[(2R)-2-(4-cyanophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea (PubChem CID 8768879) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 1-[[(2R)-2-(4-cyanophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[[(2R)-2-(4-cyanophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
PubChem CID8768879
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name1-[[(2R)-2-(4-cyanophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
SMILESC[C@@H]1CCCC[C@@H]1NC(=S)NNC(=O)[C@@H](C)Oc1ccc(C#N)cc1
InChIInChI=1S/C18H24N4O2S/c1-12-5-3-4-6-16(12)20-18(25)22-21-17(23)13(2)24-15-9-7-14(11-19)8-10-15/h7-10,12-13,16H,3-6H2,1-2H3,(H,21,23)(H2,20,22,25)/t12-,13-,16+/m1/s1
InChIKeyOOZWXAYFAVVJSD-IOASZLSFSA-N
XLogP2.40
TPSA86.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[(2R)-2-(4-cyanophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea with MolForge

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Related Compounds

[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983930
1-[[(2R)-2-(3-bromophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8770730
1-[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8767842
1-[(1S,2R)-2-methylcyclohexyl]-3-[(4-propan-2-yloxybenzoyl)amino]thiourea
CID 8742262
2-(4-fluorophenoxy)-N-(2-methylcyclohexyl)propanamide
CID 42901999
1-[[(2R)-2-(4-cyanophenoxy)propanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 8680381
1-[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]-3-[2-(dimethylamino)ethyl]thiourea
CID 8768843
(2R)-2-(3-cyanophenoxy)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11929296
2-(4-cyanophenoxy)-N-[1-(cyclopentylmethyl)piperidin-4-yl]propanamide
CID 47083560
(2R)-2-(4-cyanophenoxy)-N-[(3S)-2-oxopiperidin-3-yl]propanamide
CID 94818114
2-[(4-cyanophenyl)methylsulfonyl]-N-(2-methylcyclohexyl)propanamide
CID 138050387
(2S)-2-(4-cyanophenoxy)-N-[(3R)-2-oxopiperidin-3-yl]propanamide
CID 94818111

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-2-(4-cyanophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-[[(2R)-2-(4-cyanophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea (CID 8768879) is 1-[[(2R)-2-(4-cyanophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-[[(2R)-2-(4-cyanophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-[[(2R)-2-(4-cyanophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea is C[C@@H]1CCCC[C@@H]1NC(=S)NNC(=O)[C@@H](C)Oc1ccc(C#N)cc1.
What is the InChIKey of 1-[[(2R)-2-(4-cyanophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea?
The InChIKey is OOZWXAYFAVVJSD-IOASZLSFSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-12-5-3-4-6-16(12)20-18(25)22-21-17(23)13(2)24-15-9-7-14(11-19)8-10-15/h7-10,12-13,16H,3-6H2,1-2H3,(H,21,23)(H2,20,22,25)/t12-,13-,16+/m1/s1.
What are the key properties of 1-[[(2R)-2-(4-cyanophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea?
1-[[(2R)-2-(4-cyanophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea has a molecular weight of 360.48 g/mol, XLogP of 2.40, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-2-(4-cyanophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 8768879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).