1-(3,4-dimethylphenyl)-3-(3-methylsulfanylpropyl)thiourea

C13H20N2S2 — CID 8620147

IUPAC1-(3,4-dimethylphenyl)-3-(3-methylsulfanylpropyl)thiourea
SMILESCSCCCNC(=S)Nc1ccc(C)c(C)c1
InChIInChI=1S/C13H20N2S2/c1-10-5-6-12(9-11(10)2)15-13(16)14-7-4-8-17-3/h5-6,9H,4,7-8H2,1-3H3,(H2,14,15,16)
InChIKeyLQOMSGCUZBORLP-UHFFFAOYSA-N
MW268.45 g/mol
LogP3.34
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-3-(3-methylsulfanylpropyl)thiourea

1-(3,4-dimethylphenyl)-3-(3-methylsulfanylpropyl)thiourea (PubChem CID 8620147) has the molecular formula C13H20N2S2 and a molecular weight of 268.45 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-(3-methylsulfanylpropyl)thiourea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-(3-methylsulfanylpropyl)thiourea
PubChem CID8620147
Molecular FormulaC13H20N2S2
Molecular Weight268.45 g/mol
Exact Mass268.11
IUPAC Name1-(3,4-dimethylphenyl)-3-(3-methylsulfanylpropyl)thiourea
SMILESCSCCCNC(=S)Nc1ccc(C)c(C)c1
InChIInChI=1S/C13H20N2S2/c1-10-5-6-12(9-11(10)2)15-13(16)14-7-4-8-17-3/h5-6,9H,4,7-8H2,1-3H3,(H2,14,15,16)
InChIKeyLQOMSGCUZBORLP-UHFFFAOYSA-N
XLogP3.34
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.45
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 2446999
1-decyl-3-(3,4-dimethylphenyl)thiourea
CID 19651197
1-butyl-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea
CID 8618117
1-(4-ethoxyphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 8620160
1-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 8614358
1-(4-fluoro-2-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 8749554
1-[3-[benzyl(methyl)amino]propyl]-3-(3,4-dimethylphenyl)thiourea
CID 8600302
1-[4-(difluoromethoxy)phenyl]-3-(3-methylsulfanylpropyl)thiourea
CID 8616347
1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(3,4-dimethylphenyl)thiourea
CID 17255319
1-(3-methylsulfanylpropyl)-3-[[3-[(3-methylsulfanylpropylcarbamothioylamino)methyl]phenyl]methyl]thiourea
CID 18208247
1-(3,4-dimethylphenyl)-3-[3-[(1R)-1-phenylethoxy]propyl]thiourea
CID 8559853
1-(3,4-dimethylphenyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]thiourea
CID 8600224

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-(3-methylsulfanylpropyl)thiourea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-(3-methylsulfanylpropyl)thiourea (CID 8620147) is 1-(3,4-dimethylphenyl)-3-(3-methylsulfanylpropyl)thiourea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-(3-methylsulfanylpropyl)thiourea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-(3-methylsulfanylpropyl)thiourea is CSCCCNC(=S)Nc1ccc(C)c(C)c1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-(3-methylsulfanylpropyl)thiourea?
The InChIKey is LQOMSGCUZBORLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S2/c1-10-5-6-12(9-11(10)2)15-13(16)14-7-4-8-17-3/h5-6,9H,4,7-8H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-(3,4-dimethylphenyl)-3-(3-methylsulfanylpropyl)thiourea?
1-(3,4-dimethylphenyl)-3-(3-methylsulfanylpropyl)thiourea has a molecular weight of 268.45 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-(3-methylsulfanylpropyl)thiourea is sourced from PubChem (CID 8620147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).