1-(2,3-dimethylphenyl)-3-[[(3S)-3-hydroxybutanoyl]amino]thiourea

C13H19N3O2S — CID 2206307

IUPAC1-(2,3-dimethylphenyl)-3-[[(3S)-3-hydroxybutanoyl]amino]thiourea
SMILESCc1cccc(NC(=S)NNC(=O)C[C@H](C)O)c1C
InChIInChI=1S/C13H19N3O2S/c1-8-5-4-6-11(10(8)3)14-13(19)16-15-12(18)7-9(2)17/h4-6,9,17H,7H2,1-3H3,(H,15,18)(H2,14,16,19)/t9-/m0/s1
InChIKeyAUSNOHVBJLPVPE-VIFPVBQESA-N
MW281.38 g/mol
LogP1.39
Rot. Bonds3

About 1-(2,3-dimethylphenyl)-3-[[(3S)-3-hydroxybutanoyl]amino]thiourea

1-(2,3-dimethylphenyl)-3-[[(3S)-3-hydroxybutanoyl]amino]thiourea (PubChem CID 2206307) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[[(3S)-3-hydroxybutanoyl]amino]thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[[(3S)-3-hydroxybutanoyl]amino]thiourea
PubChem CID2206307
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name1-(2,3-dimethylphenyl)-3-[[(3S)-3-hydroxybutanoyl]amino]thiourea
SMILESCc1cccc(NC(=S)NNC(=O)C[C@H](C)O)c1C
InChIInChI=1S/C13H19N3O2S/c1-8-5-4-6-11(10(8)3)14-13(19)16-15-12(18)7-9(2)17/h4-6,9,17H,7H2,1-3H3,(H,15,18)(H2,14,16,19)/t9-/m0/s1
InChIKeyAUSNOHVBJLPVPE-VIFPVBQESA-N
XLogP1.39
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.39
H-Bond Donors ≤ 54
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-(2,3-dimethylphenyl)-3-[[2-(2-methoxyanilino)acetyl]amino]thiourea
CID 8617902
1-(2,3-dimethylphenyl)-3-[(2-phenoxyacetyl)amino]thiourea
CID 40632106
1-(2,3-dimethylphenyl)-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea
CID 35780197
1-(2,3-dimethylphenyl)-3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]thiourea
CID 26825662
1-(2,3-dimethylphenyl)-3-(ethylcarbamothioylamino)thiourea
CID 7941891
1-(3-chloro-2-methylphenyl)-3-[[(3R)-3-hydroxybutanoyl]amino]urea
CID 7477338
1-(2,3-dimethylphenyl)-3-[(2-methoxybenzoyl)amino]thiourea
CID 7923403
1-(2,3-dimethylphenyl)-3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]thiourea
CID 35780237
1-[3-(2,5-dimethylphenoxy)propanoylamino]-3-(2,3-dimethylphenyl)thiourea
CID 7923396
tert-butyl N-[(2,3-dimethylphenyl)carbamothioylamino]carbamate
CID 8017305
1-(2,3-dimethylphenyl)-3-[3-(3,4-dimethylphenyl)sulfanylpropanoylamino]thiourea
CID 30871598
1-[(4-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea
CID 4873617

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[[(3S)-3-hydroxybutanoyl]amino]thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[[(3S)-3-hydroxybutanoyl]amino]thiourea (CID 2206307) is 1-(2,3-dimethylphenyl)-3-[[(3S)-3-hydroxybutanoyl]amino]thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[[(3S)-3-hydroxybutanoyl]amino]thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[[(3S)-3-hydroxybutanoyl]amino]thiourea is Cc1cccc(NC(=S)NNC(=O)C[C@H](C)O)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[[(3S)-3-hydroxybutanoyl]amino]thiourea?
The InChIKey is AUSNOHVBJLPVPE-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-8-5-4-6-11(10(8)3)14-13(19)16-15-12(18)7-9(2)17/h4-6,9,17H,7H2,1-3H3,(H,15,18)(H2,14,16,19)/t9-/m0/s1.
What are the key properties of 1-(2,3-dimethylphenyl)-3-[[(3S)-3-hydroxybutanoyl]amino]thiourea?
1-(2,3-dimethylphenyl)-3-[[(3S)-3-hydroxybutanoyl]amino]thiourea has a molecular weight of 281.38 g/mol, XLogP of 1.39, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[[(3S)-3-hydroxybutanoyl]amino]thiourea is sourced from PubChem (CID 2206307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).