1-[(2S)-1-methoxypropan-2-yl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea

C15H21N3O3S — CID 9478780

IUPAC1-[(2S)-1-methoxypropan-2-yl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea
SMILESCOC[C@H](C)NC(=S)NNC(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C15H21N3O3S/c1-11(10-21-2)16-15(22)18-17-14(20)9-8-13(19)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,17,20)(H2,16,18,22)/t11-/m0/s1
InChIKeyJFICQXBRNGWQHI-NSHDSACASA-N
MW323.42 g/mol
LogP1.18
Rot. Bonds7

About 1-[(2S)-1-methoxypropan-2-yl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea

1-[(2S)-1-methoxypropan-2-yl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea (PubChem CID 9478780) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is 1-[(2S)-1-methoxypropan-2-yl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea.

Molecular Properties

Compound Name1-[(2S)-1-methoxypropan-2-yl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea
PubChem CID9478780
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name1-[(2S)-1-methoxypropan-2-yl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea
SMILESCOC[C@H](C)NC(=S)NNC(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C15H21N3O3S/c1-11(10-21-2)16-15(22)18-17-14(20)9-8-13(19)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,17,20)(H2,16,18,22)/t11-/m0/s1
InChIKeyJFICQXBRNGWQHI-NSHDSACASA-N
XLogP1.18
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.18
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

1-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9478525
1-[3-(benzenesulfonamido)propanoylamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9477567
1-[(2-benzoylbenzoyl)amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9086909
1-[(2,2-diphenylacetyl)amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9478452
1-[(2S)-1-methoxypropan-2-yl]-3-[(3-phenoxybenzoyl)amino]thiourea
CID 9478376
1-[(2R)-1-methoxypropan-2-yl]-3-[4-(4-methylphenoxy)butanoylamino]thiourea
CID 9478344
1-[[2-(4-bromophenyl)acetyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9478675
1-[3-(3,4-dimethylphenyl)sulfanylpropanoylamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 8637676
1-[(2R)-1-methoxypropan-2-yl]-3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]thiourea
CID 9367810
N-[2-[2-[[(2S)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-2-oxoethyl]furan-2-carboxamide
CID 9478105
1-[(2R)-1-methoxypropan-2-yl]-3-[[2-(4-nitrophenyl)acetyl]amino]thiourea
CID 9478840
N-[(2R)-1-methoxypropan-2-yl]-3,3-diphenylpropanamide
CID 7299747

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-methoxypropan-2-yl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea?
The IUPAC name of 1-[(2S)-1-methoxypropan-2-yl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea (CID 9478780) is 1-[(2S)-1-methoxypropan-2-yl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea.
What is the SMILES notation for 1-[(2S)-1-methoxypropan-2-yl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea?
The canonical SMILES for 1-[(2S)-1-methoxypropan-2-yl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea is COC[C@H](C)NC(=S)NNC(=O)CCC(=O)c1ccccc1.
What is the InChIKey of 1-[(2S)-1-methoxypropan-2-yl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea?
The InChIKey is JFICQXBRNGWQHI-NSHDSACASA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-11(10-21-2)16-15(22)18-17-14(20)9-8-13(19)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,17,20)(H2,16,18,22)/t11-/m0/s1.
What are the key properties of 1-[(2S)-1-methoxypropan-2-yl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea?
1-[(2S)-1-methoxypropan-2-yl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea has a molecular weight of 323.42 g/mol, XLogP of 1.18, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-methoxypropan-2-yl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea is sourced from PubChem (CID 9478780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).