1-[(2-benzoylbenzoyl)amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea

C19H21N3O3S — CID 9086909

IUPAC1-[(2-benzoylbenzoyl)amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@H](C)NC(=S)NNC(=O)c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C19H21N3O3S/c1-13(12-25-2)20-19(26)22-21-18(24)16-11-7-6-10-15(16)17(23)14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3,(H,21,24)(H2,20,22,26)/t13-/m0/s1
InChIKeyMPESNBPPBYQCPY-ZDUSSCGKSA-N
MW371.46 g/mol
LogP2.06
Rot. Bonds6

About 1-[(2-benzoylbenzoyl)amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea

1-[(2-benzoylbenzoyl)amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea (PubChem CID 9086909) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 1-[(2-benzoylbenzoyl)amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea.

Molecular Properties

Compound Name1-[(2-benzoylbenzoyl)amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
PubChem CID9086909
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name1-[(2-benzoylbenzoyl)amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@H](C)NC(=S)NNC(=O)c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C19H21N3O3S/c1-13(12-25-2)20-19(26)22-21-18(24)16-11-7-6-10-15(16)17(23)14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3,(H,21,24)(H2,20,22,26)/t13-/m0/s1
InChIKeyMPESNBPPBYQCPY-ZDUSSCGKSA-N
XLogP2.06
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.06
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-[(2S)-1-methoxypropan-2-yl]-3-[(3-phenoxybenzoyl)amino]thiourea
CID 9478376
1-[(2S)-1-methoxypropan-2-yl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea
CID 9478780
1-[(2,2-diphenylacetyl)amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9478452
1-[(2R)-1-methoxypropan-2-yl]-3-[(2,4,5-trimethoxybenzoyl)amino]thiourea
CID 9478668
1-[[2-chloro-5-(methylsulfamoyl)benzoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9477944
1-[(5-acetylthiophene-2-carbonyl)amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9086988
1-[(3-methoxy-4-methylbenzoyl)amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9086949
1-[(6-chloropyridine-3-carbonyl)amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9478408
1-[(2-chloro-5-nitrobenzoyl)amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9478236
1-[[4-(ethylsulfamoyl)benzoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9477966
2-benzoyl-N'-(4-methoxybenzoyl)benzohydrazide
CID 585519
2-benzoyl-N-(3-methoxypropyl)benzamide
CID 11841231

Frequently Asked Questions

What is the IUPAC name of 1-[(2-benzoylbenzoyl)amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The IUPAC name of 1-[(2-benzoylbenzoyl)amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea (CID 9086909) is 1-[(2-benzoylbenzoyl)amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea.
What is the SMILES notation for 1-[(2-benzoylbenzoyl)amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The canonical SMILES for 1-[(2-benzoylbenzoyl)amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea is COC[C@H](C)NC(=S)NNC(=O)c1ccccc1C(=O)c1ccccc1.
What is the InChIKey of 1-[(2-benzoylbenzoyl)amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The InChIKey is MPESNBPPBYQCPY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-13(12-25-2)20-19(26)22-21-18(24)16-11-7-6-10-15(16)17(23)14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3,(H,21,24)(H2,20,22,26)/t13-/m0/s1.
What are the key properties of 1-[(2-benzoylbenzoyl)amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
1-[(2-benzoylbenzoyl)amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea has a molecular weight of 371.46 g/mol, XLogP of 2.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-benzoylbenzoyl)amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea is sourced from PubChem (CID 9086909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).