1-phenyl-3-[[(2R)-2-(4-phenylphenoxy)propanoyl]amino]thiourea

C22H21N3O2S — CID 39819113

IUPAC1-phenyl-3-[[(2R)-2-(4-phenylphenoxy)propanoyl]amino]thiourea
SMILESC[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)NNC(=S)Nc1ccccc1
InChIInChI=1S/C22H21N3O2S/c1-16(21(26)24-25-22(28)23-19-10-6-3-7-11-19)27-20-14-12-18(13-15-20)17-8-4-2-5-9-17/h2-16H,1H3,(H,24,26)(H2,23,25,28)/t16-/m1/s1
InChIKeyVBLRYQBXZUPCBZ-MRXNPFEDSA-N
MW391.50 g/mol
LogP4.14
Rot. Bonds5

About 1-phenyl-3-[[(2R)-2-(4-phenylphenoxy)propanoyl]amino]thiourea

1-phenyl-3-[[(2R)-2-(4-phenylphenoxy)propanoyl]amino]thiourea (PubChem CID 39819113) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 1-phenyl-3-[[(2R)-2-(4-phenylphenoxy)propanoyl]amino]thiourea.

Molecular Properties

Compound Name1-phenyl-3-[[(2R)-2-(4-phenylphenoxy)propanoyl]amino]thiourea
PubChem CID39819113
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name1-phenyl-3-[[(2R)-2-(4-phenylphenoxy)propanoyl]amino]thiourea
SMILESC[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)NNC(=S)Nc1ccccc1
InChIInChI=1S/C22H21N3O2S/c1-16(21(26)24-25-22(28)23-19-10-6-3-7-11-19)27-20-14-12-18(13-15-20)17-8-4-2-5-9-17/h2-16H,1H3,(H,24,26)(H2,23,25,28)/t16-/m1/s1
InChIKeyVBLRYQBXZUPCBZ-MRXNPFEDSA-N
XLogP4.14
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-(3,5-dichlorophenyl)-3-[2-(4-phenylphenoxy)propanoylamino]thiourea
CID 25238479
1-(3,4-dimethoxyphenyl)-3-[2-(4-phenylphenoxy)propanoylamino]thiourea
CID 25238488
N-phenyl-2-(4-phenylphenoxy)propanamide
CID 2969640
1-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(4-ethoxyphenyl)thiourea
CID 8679739
1-(4-methyl-2-oxochromen-7-yl)-3-[[(2R)-2-(4-phenylphenoxy)propanoyl]amino]thiourea
CID 2206819
N-(4-methoxyphenyl)-2-(4-phenylphenoxy)propanamide
CID 4951720
4-[[(2S)-2-(4-phenylphenoxy)propanoyl]amino]benzamide
CID 1177972
1-[[(2R)-2-(4-bromophenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea
CID 9469334
1-[[(2R)-2-(4-tert-butylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea
CID 8635561
4-methyl-N'-[2-(4-phenylphenoxy)propanoyl]benzohydrazide
CID 4951976
4-[2-[2-(4-methylphenoxy)propanoyl]hydrazinyl]-4-oxo-N-phenylbutanamide
CID 4928607
3-methyl-N-[4-[[[(2S)-2-(4-phenylphenoxy)propanoyl]amino]carbamoyl]phenyl]butanamide
CID 42426777

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[[(2R)-2-(4-phenylphenoxy)propanoyl]amino]thiourea?
The IUPAC name of 1-phenyl-3-[[(2R)-2-(4-phenylphenoxy)propanoyl]amino]thiourea (CID 39819113) is 1-phenyl-3-[[(2R)-2-(4-phenylphenoxy)propanoyl]amino]thiourea.
What is the SMILES notation for 1-phenyl-3-[[(2R)-2-(4-phenylphenoxy)propanoyl]amino]thiourea?
The canonical SMILES for 1-phenyl-3-[[(2R)-2-(4-phenylphenoxy)propanoyl]amino]thiourea is C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)NNC(=S)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-[[(2R)-2-(4-phenylphenoxy)propanoyl]amino]thiourea?
The InChIKey is VBLRYQBXZUPCBZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-16(21(26)24-25-22(28)23-19-10-6-3-7-11-19)27-20-14-12-18(13-15-20)17-8-4-2-5-9-17/h2-16H,1H3,(H,24,26)(H2,23,25,28)/t16-/m1/s1.
What are the key properties of 1-phenyl-3-[[(2R)-2-(4-phenylphenoxy)propanoyl]amino]thiourea?
1-phenyl-3-[[(2R)-2-(4-phenylphenoxy)propanoyl]amino]thiourea has a molecular weight of 391.50 g/mol, XLogP of 4.14, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[[(2R)-2-(4-phenylphenoxy)propanoyl]amino]thiourea is sourced from PubChem (CID 39819113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).