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

C18H21N3OS2 — CID 8682794

IUPAC1-(2,5-dimethylphenyl)-3-[[2-(4-methylphenyl)sulfanylacetyl]amino]thiourea
SMILESCc1ccc(SCC(=O)NNC(=S)Nc2cc(C)ccc2C)cc1
InChIInChI=1S/C18H21N3OS2/c1-12-5-8-15(9-6-12)24-11-17(22)20-21-18(23)19-16-10-13(2)4-7-14(16)3/h4-10H,11H2,1-3H3,(H,20,22)(H2,19,21,23)
InChIKeyRFKJPKLHZCJRSS-UHFFFAOYSA-N
MW359.52 g/mol
LogP3.72
Rot. Bonds4

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

1-(2,5-dimethylphenyl)-3-[[2-(4-methylphenyl)sulfanylacetyl]amino]thiourea (PubChem CID 8682794) has the molecular formula C18H21N3OS2 and a molecular weight of 359.52 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[[2-(4-methylphenyl)sulfanylacetyl]amino]thiourea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-[[2-(4-methylphenyl)sulfanylacetyl]amino]thiourea
PubChem CID8682794
Molecular FormulaC18H21N3OS2
Molecular Weight359.52 g/mol
Exact Mass359.11
IUPAC Name1-(2,5-dimethylphenyl)-3-[[2-(4-methylphenyl)sulfanylacetyl]amino]thiourea
SMILESCc1ccc(SCC(=O)NNC(=S)Nc2cc(C)ccc2C)cc1
InChIInChI=1S/C18H21N3OS2/c1-12-5-8-15(9-6-12)24-11-17(22)20-21-18(23)19-16-10-13(2)4-7-14(16)3/h4-10H,11H2,1-3H3,(H,20,22)(H2,19,21,23)
InChIKeyRFKJPKLHZCJRSS-UHFFFAOYSA-N
XLogP3.72
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-acetylphenyl)sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 94780327
1-[[2-(4-methylphenyl)sulfanylacetyl]amino]-3-pentylthiourea
CID 9220301
N-(2,4-dimethylphenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 734052
1-[[2-(4-methylphenyl)sulfanylacetyl]amino]-3-(2-phenylsulfanylethyl)thiourea
CID 9095240
N'-acetyl-2-(4-methylphenyl)sulfanylacetohydrazide
CID 17394299
1-[4-(difluoromethoxy)phenyl]-3-[[2-(4-methylphenyl)sulfanylacetyl]amino]thiourea
CID 8682801
N'-[2-(4-fluorophenyl)sulfanylacetyl]-2-(4-methylphenyl)sulfanylacetohydrazide
CID 7970067
1-[[2-(benzimidazol-1-yl)acetyl]amino]-3-(2,5-dimethylphenyl)thiourea
CID 8659503
1-(2-fluorophenyl)-3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]thiourea
CID 9468573
2-(4-chlorophenyl)sulfanyl-N-[(2-hydroxy-3,5-dimethylphenyl)carbamothioyl]acetamide
CID 23903859
1-(2,5-dimethylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]thiourea
CID 8619367
N-(2,5-dimethylphenyl)-2-[methyl-(2-naphthalen-2-ylsulfanylacetyl)amino]acetamide
CID 9041125

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-[[2-(4-methylphenyl)sulfanylacetyl]amino]thiourea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-[[2-(4-methylphenyl)sulfanylacetyl]amino]thiourea (CID 8682794) is 1-(2,5-dimethylphenyl)-3-[[2-(4-methylphenyl)sulfanylacetyl]amino]thiourea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-[[2-(4-methylphenyl)sulfanylacetyl]amino]thiourea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-[[2-(4-methylphenyl)sulfanylacetyl]amino]thiourea is Cc1ccc(SCC(=O)NNC(=S)Nc2cc(C)ccc2C)cc1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-[[2-(4-methylphenyl)sulfanylacetyl]amino]thiourea?
The InChIKey is RFKJPKLHZCJRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS2/c1-12-5-8-15(9-6-12)24-11-17(22)20-21-18(23)19-16-10-13(2)4-7-14(16)3/h4-10H,11H2,1-3H3,(H,20,22)(H2,19,21,23).
What are the key properties of 1-(2,5-dimethylphenyl)-3-[[2-(4-methylphenyl)sulfanylacetyl]amino]thiourea?
1-(2,5-dimethylphenyl)-3-[[2-(4-methylphenyl)sulfanylacetyl]amino]thiourea has a molecular weight of 359.52 g/mol, XLogP of 3.72, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-[[2-(4-methylphenyl)sulfanylacetyl]amino]thiourea is sourced from PubChem (CID 8682794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).