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

C22H22N2OS2 — CID 18226262

IUPAC1-[4-(2,4-dimethylphenyl)sulfanylphenyl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2ccc(Sc3ccc(C)cc3C)cc2)cc1
InChIInChI=1S/C22H22N2OS2/c1-15-4-13-21(16(2)14-15)27-20-11-7-18(8-12-20)24-22(26)23-17-5-9-19(25-3)10-6-17/h4-14H,1-3H3,(H2,23,24,26)
InChIKeyRPKLXYWHDQDCTR-UHFFFAOYSA-N
MW394.57 g/mol
LogP6.27
Rot. Bonds5

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

1-[4-(2,4-dimethylphenyl)sulfanylphenyl]-3-(4-methoxyphenyl)thiourea (PubChem CID 18226262) has the molecular formula C22H22N2OS2 and a molecular weight of 394.57 g/mol. Its IUPAC name is 1-[4-(2,4-dimethylphenyl)sulfanylphenyl]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[4-(2,4-dimethylphenyl)sulfanylphenyl]-3-(4-methoxyphenyl)thiourea
PubChem CID18226262
Molecular FormulaC22H22N2OS2
Molecular Weight394.57 g/mol
Exact Mass394.12
IUPAC Name1-[4-(2,4-dimethylphenyl)sulfanylphenyl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2ccc(Sc3ccc(C)cc3C)cc2)cc1
InChIInChI=1S/C22H22N2OS2/c1-15-4-13-21(16(2)14-15)27-20-11-7-18(8-12-20)24-22(26)23-17-5-9-19(25-3)10-6-17/h4-14H,1-3H3,(H2,23,24,26)
InChIKeyRPKLXYWHDQDCTR-UHFFFAOYSA-N
XLogP6.27
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.57
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methylthiourea
CID 8679323
2,4-dimethyl-1-(4-methylphenyl)sulfanylbenzene
CID 15456660
2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-methylbenzene
CID 18738952
4-bromo-1-(4-methoxyphenyl)sulfanyl-2-methylbenzene
CID 91877415
[4-(4-methoxyphenyl)sulfanyl-3-methylphenyl]methanol
CID 63814136
1-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(4-methoxyphenyl)thiourea
CID 5157569
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)thiourea
CID 976451
2-(4-methoxyphenyl)sulfanyl-5-methylbenzonitrile
CID 114017345
[2-(4-methoxyphenyl)sulfanyl-5-methylphenyl]methanamine
CID 107931436
1-(3-iodophenyl)-3-(4-methoxyphenyl)thiourea
CID 139202532
1-(4-methoxyphenyl)-3-pyridin-4-ylthiourea
CID 12969522
N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
CID 26891133

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dimethylphenyl)sulfanylphenyl]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[4-(2,4-dimethylphenyl)sulfanylphenyl]-3-(4-methoxyphenyl)thiourea (CID 18226262) is 1-[4-(2,4-dimethylphenyl)sulfanylphenyl]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[4-(2,4-dimethylphenyl)sulfanylphenyl]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[4-(2,4-dimethylphenyl)sulfanylphenyl]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)Nc2ccc(Sc3ccc(C)cc3C)cc2)cc1.
What is the InChIKey of 1-[4-(2,4-dimethylphenyl)sulfanylphenyl]-3-(4-methoxyphenyl)thiourea?
The InChIKey is RPKLXYWHDQDCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2OS2/c1-15-4-13-21(16(2)14-15)27-20-11-7-18(8-12-20)24-22(26)23-17-5-9-19(25-3)10-6-17/h4-14H,1-3H3,(H2,23,24,26).
What are the key properties of 1-[4-(2,4-dimethylphenyl)sulfanylphenyl]-3-(4-methoxyphenyl)thiourea?
1-[4-(2,4-dimethylphenyl)sulfanylphenyl]-3-(4-methoxyphenyl)thiourea has a molecular weight of 394.57 g/mol, XLogP of 6.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dimethylphenyl)sulfanylphenyl]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 18226262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).