2-[methyl-[[(1R,2S)-2-methylcyclohexyl]carbamothioyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide

C21H32N4O2S — CID 8681927

IUPAC2-[methyl-[[(1R,2S)-2-methylcyclohexyl]carbamothioyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESC[C@H]1CCCC[C@H]1NC(=S)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H32N4O2S/c1-16-5-3-4-6-19(16)23-21(28)24(2)15-20(26)22-17-7-9-18(10-8-17)25-11-13-27-14-12-25/h7-10,16,19H,3-6,11-15H2,1-2H3,(H,22,26)(H,23,28)/t16-,19+/m0/s1
InChIKeyUKRXLJNHLHBUPY-QFBILLFUSA-N
MW404.58 g/mol
LogP2.85
Rot. Bonds5

About 2-[methyl-[[(1R,2S)-2-methylcyclohexyl]carbamothioyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide

2-[methyl-[[(1R,2S)-2-methylcyclohexyl]carbamothioyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 8681927) has the molecular formula C21H32N4O2S and a molecular weight of 404.58 g/mol. Its IUPAC name is 2-[methyl-[[(1R,2S)-2-methylcyclohexyl]carbamothioyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[methyl-[[(1R,2S)-2-methylcyclohexyl]carbamothioyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
PubChem CID8681927
Molecular FormulaC21H32N4O2S
Molecular Weight404.58 g/mol
Exact Mass404.22
IUPAC Name2-[methyl-[[(1R,2S)-2-methylcyclohexyl]carbamothioyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESC[C@H]1CCCC[C@H]1NC(=S)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H32N4O2S/c1-16-5-3-4-6-19(16)23-21(28)24(2)15-20(26)22-17-7-9-18(10-8-17)25-11-13-27-14-12-25/h7-10,16,19H,3-6,11-15H2,1-2H3,(H,22,26)(H,23,28)/t16-,19+/m0/s1
InChIKeyUKRXLJNHLHBUPY-QFBILLFUSA-N
XLogP2.85
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[methyl-[[(1R,2S)-2-methylcyclohexyl]carbamothioyl]amino]-N-(4-methylphenyl)acetamide
CID 8742483
1-[(1S,2R)-2-methylcyclohexyl]-3-(4-morpholin-4-ylphenyl)thiourea
CID 8625596
2-[methyl-[[(2R)-oxolan-2-yl]methylcarbamothioyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 8681921
2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4831881
(2R)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]oxolane-2-carboxamide
CID 9409375
N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55720056
4-cyclohexyl-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]butanamide
CID 9409582
N-ethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]cyclopentanecarboxamide
CID 8960463
1-(cyclopropanecarbonyl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 55630959
N,4-dimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]benzamide
CID 7551211
2-[[(1S)-1-cyclopropylethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 94825706
1-cyclopentyl-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
CID 55359005

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[[(1R,2S)-2-methylcyclohexyl]carbamothioyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[methyl-[[(1R,2S)-2-methylcyclohexyl]carbamothioyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide (CID 8681927) is 2-[methyl-[[(1R,2S)-2-methylcyclohexyl]carbamothioyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[methyl-[[(1R,2S)-2-methylcyclohexyl]carbamothioyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[methyl-[[(1R,2S)-2-methylcyclohexyl]carbamothioyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide is C[C@H]1CCCC[C@H]1NC(=S)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 2-[methyl-[[(1R,2S)-2-methylcyclohexyl]carbamothioyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is UKRXLJNHLHBUPY-QFBILLFUSA-N. The full InChI is InChI=1S/C21H32N4O2S/c1-16-5-3-4-6-19(16)23-21(28)24(2)15-20(26)22-17-7-9-18(10-8-17)25-11-13-27-14-12-25/h7-10,16,19H,3-6,11-15H2,1-2H3,(H,22,26)(H,23,28)/t16-,19+/m0/s1.
What are the key properties of 2-[methyl-[[(1R,2S)-2-methylcyclohexyl]carbamothioyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide?
2-[methyl-[[(1R,2S)-2-methylcyclohexyl]carbamothioyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 404.58 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[[(1R,2S)-2-methylcyclohexyl]carbamothioyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 8681927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).