1-[4-(2,4-dimethylphenyl)sulfanylphenyl]-3-methylthiourea

C16H18N2S2 — CID 8679323

IUPAC1-[4-(2,4-dimethylphenyl)sulfanylphenyl]-3-methylthiourea
SMILESCNC(=S)Nc1ccc(Sc2ccc(C)cc2C)cc1
InChIInChI=1S/C16H18N2S2/c1-11-4-9-15(12(2)10-11)20-14-7-5-13(6-8-14)18-16(19)17-3/h4-10H,1-3H3,(H2,17,18,19)
InChIKeyQZKBJVFJFNTZDL-UHFFFAOYSA-N
MW302.47 g/mol
LogP4.37
Rot. Bonds3

About 1-[4-(2,4-dimethylphenyl)sulfanylphenyl]-3-methylthiourea

1-[4-(2,4-dimethylphenyl)sulfanylphenyl]-3-methylthiourea (PubChem CID 8679323) has the molecular formula C16H18N2S2 and a molecular weight of 302.47 g/mol. Its IUPAC name is 1-[4-(2,4-dimethylphenyl)sulfanylphenyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[4-(2,4-dimethylphenyl)sulfanylphenyl]-3-methylthiourea
PubChem CID8679323
Molecular FormulaC16H18N2S2
Molecular Weight302.47 g/mol
Exact Mass302.09
IUPAC Name1-[4-(2,4-dimethylphenyl)sulfanylphenyl]-3-methylthiourea
SMILESCNC(=S)Nc1ccc(Sc2ccc(C)cc2C)cc1
InChIInChI=1S/C16H18N2S2/c1-11-4-9-15(12(2)10-11)20-14-7-5-13(6-8-14)18-16(19)17-3/h4-10H,1-3H3,(H2,17,18,19)
InChIKeyQZKBJVFJFNTZDL-UHFFFAOYSA-N
XLogP4.37
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 ≤ 54.37
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-[4-(2,4-dimethylphenyl)sulfanylphenyl]-3-(4-methoxyphenyl)thiourea
CID 18226262
2,4-dimethyl-1-(4-methylphenyl)sulfanylbenzene
CID 15456660
3-acetamido-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-fluorobenzamide
CID 60567516
2-(cyanomethylsulfanyl)-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]acetamide
CID 39909937
2-amino-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-methylsulfonylbutanamide
CID 119955890
1-methyl-3-[(4-methylphenyl)carbamothioylamino]thiourea
CID 8001100
N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-methylbenzenesulfonamide
CID 7938385
N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
CID 26891133
4-(2,4-dimethylphenyl)sulfanyl-2-methylaniline
CID 43436438
4-amino-N-[4-[4-[(4-aminobenzoyl)amino]-2-methylphenyl]sulfanylphenyl]benzamide
CID 162701118
2-(4-acetamidophenyl)sulfanyl-5-methylbenzoic acid
CID 62510654
N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
CID 42994963

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dimethylphenyl)sulfanylphenyl]-3-methylthiourea?
The IUPAC name of 1-[4-(2,4-dimethylphenyl)sulfanylphenyl]-3-methylthiourea (CID 8679323) is 1-[4-(2,4-dimethylphenyl)sulfanylphenyl]-3-methylthiourea.
What is the SMILES notation for 1-[4-(2,4-dimethylphenyl)sulfanylphenyl]-3-methylthiourea?
The canonical SMILES for 1-[4-(2,4-dimethylphenyl)sulfanylphenyl]-3-methylthiourea is CNC(=S)Nc1ccc(Sc2ccc(C)cc2C)cc1.
What is the InChIKey of 1-[4-(2,4-dimethylphenyl)sulfanylphenyl]-3-methylthiourea?
The InChIKey is QZKBJVFJFNTZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2S2/c1-11-4-9-15(12(2)10-11)20-14-7-5-13(6-8-14)18-16(19)17-3/h4-10H,1-3H3,(H2,17,18,19).
What are the key properties of 1-[4-(2,4-dimethylphenyl)sulfanylphenyl]-3-methylthiourea?
1-[4-(2,4-dimethylphenyl)sulfanylphenyl]-3-methylthiourea has a molecular weight of 302.47 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dimethylphenyl)sulfanylphenyl]-3-methylthiourea is sourced from PubChem (CID 8679323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).