1-[[(2R)-2-(4-cyanophenoxy)propanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea

C20H22N4O2S — CID 8680381

IUPAC1-[[(2R)-2-(4-cyanophenoxy)propanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)NNC(=O)[C@@H](C)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H22N4O2S/c1-13(2)16-6-8-17(9-7-16)22-20(27)24-23-19(25)14(3)26-18-10-4-15(12-21)5-11-18/h4-11,13-14H,1-3H3,(H,23,25)(H2,22,24,27)/t14-/m1/s1
InChIKeyWCCOVQLGNLSQEV-CQSZACIVSA-N
MW382.49 g/mol
LogP3.47
Rot. Bonds5

About 1-[[(2R)-2-(4-cyanophenoxy)propanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea

1-[[(2R)-2-(4-cyanophenoxy)propanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 8680381) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-[[(2R)-2-(4-cyanophenoxy)propanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-[[(2R)-2-(4-cyanophenoxy)propanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea
PubChem CID8680381
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name1-[[(2R)-2-(4-cyanophenoxy)propanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)NNC(=O)[C@@H](C)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H22N4O2S/c1-13(2)16-6-8-17(9-7-16)22-20(27)24-23-19(25)14(3)26-18-10-4-15(12-21)5-11-18/h4-11,13-14H,1-3H3,(H,23,25)(H2,22,24,27)/t14-/m1/s1
InChIKeyWCCOVQLGNLSQEV-CQSZACIVSA-N
XLogP3.47
TPSA86.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.47
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'}

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Related Compounds

[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983859
1-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(4-ethoxyphenyl)thiourea
CID 8679739
1-[[(2R)-2-(4-tert-butylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea
CID 8635561
(2S)-N-(4-bromophenyl)-2-(4-cyanophenoxy)propanamide
CID 7503268
1-[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]-3-[2-(dimethylamino)ethyl]thiourea
CID 8768843
(2R)-2-(4-cyanophenoxy)-N-phenylpropanamide
CID 7503300
(2S)-2-(3-cyanophenoxy)-N-(4-propan-2-ylphenyl)propanamide
CID 7964261
1-phenyl-3-[[(2R)-2-(4-phenylphenoxy)propanoyl]amino]thiourea
CID 39819113
1-[[(2R)-2-(4-bromophenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea
CID 9469334
1-[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(4-nitrophenyl)thiourea
CID 8679781
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 7671626
(2S)-N-(4-cyanophenyl)-2-(3,4-dichlorophenoxy)propanamide
CID 7433052

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-2-(4-cyanophenoxy)propanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-[[(2R)-2-(4-cyanophenoxy)propanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea (CID 8680381) is 1-[[(2R)-2-(4-cyanophenoxy)propanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-[[(2R)-2-(4-cyanophenoxy)propanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-[[(2R)-2-(4-cyanophenoxy)propanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea is CC(C)c1ccc(NC(=S)NNC(=O)[C@@H](C)Oc2ccc(C#N)cc2)cc1.
What is the InChIKey of 1-[[(2R)-2-(4-cyanophenoxy)propanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is WCCOVQLGNLSQEV-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-13(2)16-6-8-17(9-7-16)22-20(27)24-23-19(25)14(3)26-18-10-4-15(12-21)5-11-18/h4-11,13-14H,1-3H3,(H,23,25)(H2,22,24,27)/t14-/m1/s1.
What are the key properties of 1-[[(2R)-2-(4-cyanophenoxy)propanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea?
1-[[(2R)-2-(4-cyanophenoxy)propanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 382.49 g/mol, XLogP of 3.47, 5 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-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 8680381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).