1-(3,5-dimethylphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea

C18H22N2S2 — CID 2171396

IUPAC1-(3,5-dimethylphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea
SMILESCc1ccc(SCCNC(=S)Nc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C18H22N2S2/c1-13-4-6-17(7-5-13)22-9-8-19-18(21)20-16-11-14(2)10-15(3)12-16/h4-7,10-12H,8-9H2,1-3H3,(H2,19,20,21)
InChIKeyKJRSIQBZXJNVCU-UHFFFAOYSA-N
MW330.52 g/mol
LogP4.69
Rot. Bonds5

About 1-(3,5-dimethylphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea

1-(3,5-dimethylphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea (PubChem CID 2171396) has the molecular formula C18H22N2S2 and a molecular weight of 330.52 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea
PubChem CID2171396
Molecular FormulaC18H22N2S2
Molecular Weight330.52 g/mol
Exact Mass330.12
IUPAC Name1-(3,5-dimethylphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea
SMILESCc1ccc(SCCNC(=S)Nc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C18H22N2S2/c1-13-4-6-17(7-5-13)22-9-8-19-18(21)20-16-11-14(2)10-15(3)12-16/h4-7,10-12H,8-9H2,1-3H3,(H2,19,20,21)
InChIKeyKJRSIQBZXJNVCU-UHFFFAOYSA-N
XLogP4.69
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.52
LogP ≤ 54.69
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-[2-(4-Methylphenyl)sulfanylethyl]-3-phenylthiourea
CID 2172121
N-(2,5-dimethylphenyl)-N'-[3-(methylsulfanyl)phenyl]thiourea
CID 2731406
N-{3-[(4-chlorophenyl)thio]-2-methylpropyl}-N'-(3-methylphenyl)thiourea
CID 3271333
1-[2-[(4-Chlorophenyl)thio]ethyl]-3-(4-methylphenyl)thiourea
CID 3577878
N-{2-[(4-chlorophenyl)thio]ethyl}-N'-(2,6-dimethylphenyl)thiourea
CID 3577882
N-benzyl-N'-(2,4-dimethylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4246039
N-[3-(cyclohexylthio)propyl]-N'-mesitylthiourea
CID 4522346
N-[2-(dimethylamino)ethyl]-N'-(3-methylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4598533
N-benzyl-N'-(2-methylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 16193217
1-Benzyl-3-{4-[(trifluoromethyl)sulfanyl]phenyl}thiourea
CID 1231901
1-(2,4-Dimethylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 800329
1-(4-Methylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 805644

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea (CID 2171396) is 1-(3,5-dimethylphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea is Cc1ccc(SCCNC(=S)Nc2cc(C)cc(C)c2)cc1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea?
The InChIKey is KJRSIQBZXJNVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S2/c1-13-4-6-17(7-5-13)22-9-8-19-18(21)20-16-11-14(2)10-15(3)12-16/h4-7,10-12H,8-9H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-(3,5-dimethylphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea?
1-(3,5-dimethylphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea has a molecular weight of 330.52 g/mol, XLogP of 4.69, 5 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-(4-methylphenyl)sulfanylethyl]thiourea is sourced from PubChem (CID 2171396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).