1-(4-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea

C12H18N2S2 — CID 2446999

IUPAC1-(4-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea
SMILESCSCCCNC(=S)Nc1ccc(C)cc1
InChIInChI=1S/C12H18N2S2/c1-10-4-6-11(7-5-10)14-12(15)13-8-3-9-16-2/h4-7H,3,8-9H2,1-2H3,(H2,13,14,15)
InChIKeyNTUXCAYTXFKCDL-UHFFFAOYSA-N
MW254.42 g/mol
LogP3.03
Rot. Bonds5

About 1-(4-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea

1-(4-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea (PubChem CID 2446999) has the molecular formula C12H18N2S2 and a molecular weight of 254.42 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea
PubChem CID2446999
Molecular FormulaC12H18N2S2
Molecular Weight254.42 g/mol
Exact Mass254.09
IUPAC Name1-(4-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea
SMILESCSCCCNC(=S)Nc1ccc(C)cc1
InChIInChI=1S/C12H18N2S2/c1-10-4-6-11(7-5-10)14-12(15)13-8-3-9-16-2/h4-7H,3,8-9H2,1-2H3,(H2,13,14,15)
InChIKeyNTUXCAYTXFKCDL-UHFFFAOYSA-N
XLogP3.03
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 53.03
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-(3,4-dimethylphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 8620147
1-(4-ethoxyphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 8620160
1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-methylphenyl)thiourea
CID 100696249
1-[4-(difluoromethoxy)phenyl]-3-(3-methylsulfanylpropyl)thiourea
CID 8616347
1-[2-(4-methylphenoxy)ethyl]-3-(3-methylsulfanylpropyl)thiourea
CID 8768967
1-(4-ethylphenyl)-3-[3-(4-methylphenyl)propyl]thiourea
CID 100611547
1-(4-methylphenyl)-3-(6-oxoheptyl)thiourea
CID 144635963
1-[3-(azepan-1-yl)propyl]-3-(4-methylphenyl)thiourea
CID 94876840
1-(4-fluoro-2-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 8749554
1-[3-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100611927
methane;methyl 3-[(4-methylphenyl)carbamothioylamino]propane-1-sulfinate
CID 155017531
1-(4-methylphenyl)-3-(propylcarbamothioylamino)thiourea
CID 7988089

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea?
The IUPAC name of 1-(4-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea (CID 2446999) is 1-(4-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea.
What is the SMILES notation for 1-(4-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea?
The canonical SMILES for 1-(4-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea is CSCCCNC(=S)Nc1ccc(C)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea?
The InChIKey is NTUXCAYTXFKCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S2/c1-10-4-6-11(7-5-10)14-12(15)13-8-3-9-16-2/h4-7H,3,8-9H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-(4-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea?
1-(4-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea has a molecular weight of 254.42 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea is sourced from PubChem (CID 2446999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).