1-(3,5-dimethylphenyl)-3-(2-methylsulfanylphenyl)thiourea

C16H18N2S2 — CID 2387915

IUPAC1-(3,5-dimethylphenyl)-3-(2-methylsulfanylphenyl)thiourea
SMILESCSc1ccccc1NC(=S)Nc1cc(C)cc(C)c1
InChIInChI=1S/C16H18N2S2/c1-11-8-12(2)10-13(9-11)17-16(19)18-14-6-4-5-7-15(14)20-3/h4-10H,1-3H3,(H2,17,18,19)
InChIKeyOSVTWMJUVONXFL-UHFFFAOYSA-N
MW302.47 g/mol
LogP4.83
Rot. Bonds3

About 1-(3,5-dimethylphenyl)-3-(2-methylsulfanylphenyl)thiourea

1-(3,5-dimethylphenyl)-3-(2-methylsulfanylphenyl)thiourea (PubChem CID 2387915) has the molecular formula C16H18N2S2 and a molecular weight of 302.47 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-(2-methylsulfanylphenyl)thiourea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-(2-methylsulfanylphenyl)thiourea
PubChem CID2387915
Molecular FormulaC16H18N2S2
Molecular Weight302.47 g/mol
Exact Mass302.09
IUPAC Name1-(3,5-dimethylphenyl)-3-(2-methylsulfanylphenyl)thiourea
SMILESCSc1ccccc1NC(=S)Nc1cc(C)cc(C)c1
InChIInChI=1S/C16H18N2S2/c1-11-8-12(2)10-13(9-11)17-16(19)18-14-6-4-5-7-15(14)20-3/h4-10H,1-3H3,(H2,17,18,19)
InChIKeyOSVTWMJUVONXFL-UHFFFAOYSA-N
XLogP4.83
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 54.83
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-[2-(4-Methylphenyl)sulfanylethyl]-3-phenylthiourea
CID 2172121
N-(2,5-dimethylphenyl)-N'-[3-(methylsulfanyl)phenyl]thiourea
CID 2731406
N-[2-(methylthio)phenyl]-N'-[2-(trifluoromethyl)phenyl]thiourea
CID 971810
1-(3,5-Dimethylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 2917557
1-phenyl-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea
CID 146403656
1-(2,4-Dimethylphenyl)-3-[2-[(4-methylphenyl)thio]ethyl]thiourea
CID 2171210
1-(2,5-Dimethylphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea
CID 2171392
1-(3,5-Dimethylphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea
CID 2171396
N-{2-[(3-methylbenzyl)thio]ethyl}-N'-phenylthiourea
CID 2289387
1-(2-Methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2476447
1-Benzyl-3-[4-(difluoromethylsulfanyl)phenyl]-1-propylthiourea
CID 4965598
1-(3-Methylphenyl)-3-[2-[[2-[(3-methylphenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea
CID 122194000

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-(2-methylsulfanylphenyl)thiourea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-(2-methylsulfanylphenyl)thiourea (CID 2387915) is 1-(3,5-dimethylphenyl)-3-(2-methylsulfanylphenyl)thiourea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-(2-methylsulfanylphenyl)thiourea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-(2-methylsulfanylphenyl)thiourea is CSc1ccccc1NC(=S)Nc1cc(C)cc(C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-(2-methylsulfanylphenyl)thiourea?
The InChIKey is OSVTWMJUVONXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2S2/c1-11-8-12(2)10-13(9-11)17-16(19)18-14-6-4-5-7-15(14)20-3/h4-10H,1-3H3,(H2,17,18,19).
What are the key properties of 1-(3,5-dimethylphenyl)-3-(2-methylsulfanylphenyl)thiourea?
1-(3,5-dimethylphenyl)-3-(2-methylsulfanylphenyl)thiourea has a molecular weight of 302.47 g/mol, XLogP of 4.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-(2-methylsulfanylphenyl)thiourea is sourced from PubChem (CID 2387915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).