1-(2,4-dimethylphenyl)-3-(2-methoxypropyl)thiourea

C13H20N2OS — CID 102700047

IUPAC1-(2,4-dimethylphenyl)-3-(2-methoxypropyl)thiourea
SMILESCOC(C)CNC(=S)Nc1ccc(C)cc1C
InChIInChI=1S/C13H20N2OS/c1-9-5-6-12(10(2)7-9)15-13(17)14-8-11(3)16-4/h5-7,11H,8H2,1-4H3,(H2,14,15,17)
InChIKeyJBKSIKSVAKDLCP-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.62
Rot. Bonds4

About 1-(2,4-dimethylphenyl)-3-(2-methoxypropyl)thiourea

1-(2,4-dimethylphenyl)-3-(2-methoxypropyl)thiourea (PubChem CID 102700047) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-(2-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-(2-methoxypropyl)thiourea
PubChem CID102700047
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name1-(2,4-dimethylphenyl)-3-(2-methoxypropyl)thiourea
SMILESCOC(C)CNC(=S)Nc1ccc(C)cc1C
InChIInChI=1S/C13H20N2OS/c1-9-5-6-12(10(2)7-9)15-13(17)14-8-11(3)16-4/h5-7,11H,8H2,1-4H3,(H2,14,15,17)
InChIKeyJBKSIKSVAKDLCP-UHFFFAOYSA-N
XLogP2.62
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-butan-2-yl]-3-(2,4-dimethylphenyl)thiourea
CID 2363033
1-(2,4-dimethylphenyl)-3-(2-methylprop-2-enyl)thiourea
CID 15113012
1-(2-methoxypropyl)-3-phenylthiourea
CID 102697388
1-(2,4-dimethylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea
CID 899237
1-(2,4-dimethylphenyl)-3-[(2-methylphenyl)methyl]thiourea
CID 92766117
N-[(2,4-dimethylphenyl)carbamothioyl]propanamide
CID 3777928
2-(2-methoxypropylamino)-5-methylbenzenecarbothioamide
CID 107929339
1-(2,4-dimethylphenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 99643588
4-butan-2-yloxy-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide
CID 17141485
1-(2,4-dimethylphenyl)-3-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746361
1-(2,4-dimethylphenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746365
1-(2,2-diethoxyethyl)-3-(2,5-dimethylphenyl)thiourea
CID 4845404

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-(2-methoxypropyl)thiourea?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-(2-methoxypropyl)thiourea (CID 102700047) is 1-(2,4-dimethylphenyl)-3-(2-methoxypropyl)thiourea.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-(2-methoxypropyl)thiourea?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-(2-methoxypropyl)thiourea is COC(C)CNC(=S)Nc1ccc(C)cc1C.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-(2-methoxypropyl)thiourea?
The InChIKey is JBKSIKSVAKDLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-9-5-6-12(10(2)7-9)15-13(17)14-8-11(3)16-4/h5-7,11H,8H2,1-4H3,(H2,14,15,17).
What are the key properties of 1-(2,4-dimethylphenyl)-3-(2-methoxypropyl)thiourea?
1-(2,4-dimethylphenyl)-3-(2-methoxypropyl)thiourea has a molecular weight of 252.38 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-(2-methoxypropyl)thiourea is sourced from PubChem (CID 102700047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).