1-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea

C16H23N3O2S — CID 24637211

IUPAC1-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1ccc(CC(=O)NNC(=S)NCC2CCCO2)cc1C
InChIInChI=1S/C16H23N3O2S/c1-11-5-6-13(8-12(11)2)9-15(20)18-19-16(22)17-10-14-4-3-7-21-14/h5-6,8,14H,3-4,7,9-10H2,1-2H3,(H,18,20)(H2,17,19,22)
InChIKeyRWUVTDZXJVDEMG-UHFFFAOYSA-N
MW321.45 g/mol
LogP1.52
Rot. Bonds4

About 1-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea

1-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 24637211) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 1-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID24637211
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name1-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1ccc(CC(=O)NNC(=S)NCC2CCCO2)cc1C
InChIInChI=1S/C16H23N3O2S/c1-11-5-6-13(8-12(11)2)9-15(20)18-19-16(22)17-10-14-4-3-7-21-14/h5-6,8,14H,3-4,7,9-10H2,1-2H3,(H,18,20)(H2,17,19,22)
InChIKeyRWUVTDZXJVDEMG-UHFFFAOYSA-N
XLogP1.52
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 51.52
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-[[(2R)-oxolan-2-yl]methyl]-3-[(2-phenylacetyl)amino]thiourea
CID 27038823
1-[[2-(4-methoxyphenyl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40666280
1-[[2-(3-methoxyphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 24637215
1-[[2-(4-methylanilino)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8617768
1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 2209397
1-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 2210028
1-[[4-(methylsulfanylmethyl)benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 24637230
1-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40647452
1-[[(3R)-3-hydroxybutanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 27459491
1-[[(3R)-3-hydroxybutanoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 27459483
methyl N-(oxolan-2-ylmethylcarbamothioylamino)carbamate
CID 17373236
1-benzyl-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea
CID 2448710

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea (CID 24637211) is 1-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea is Cc1ccc(CC(=O)NNC(=S)NCC2CCCO2)cc1C.
What is the InChIKey of 1-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is RWUVTDZXJVDEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-11-5-6-13(8-12(11)2)9-15(20)18-19-16(22)17-10-14-4-3-7-21-14/h5-6,8,14H,3-4,7,9-10H2,1-2H3,(H,18,20)(H2,17,19,22).
What are the key properties of 1-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea?
1-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 321.45 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 24637211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).