1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(5-methylhexan-2-yl)thiourea

C17H29N3O2S2 — CID 3908783

IUPAC1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(5-methylhexan-2-yl)thiourea
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)NC(C)CCC(C)C
InChIInChI=1S/C17H29N3O2S2/c1-12(2)7-9-14(4)18-17(23)19-16-11-15(10-8-13(16)3)24(21,22)20(5)6/h8,10-12,14H,7,9H2,1-6H3,(H2,18,19,23)
InChIKeyXJIXBCUCRBQBJT-UHFFFAOYSA-N
MW371.57 g/mol
LogP3.36
Rot. Bonds7

About 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(5-methylhexan-2-yl)thiourea

1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(5-methylhexan-2-yl)thiourea (PubChem CID 3908783) has the molecular formula C17H29N3O2S2 and a molecular weight of 371.57 g/mol. Its IUPAC name is 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(5-methylhexan-2-yl)thiourea.

Molecular Properties

Compound Name1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(5-methylhexan-2-yl)thiourea
PubChem CID3908783
Molecular FormulaC17H29N3O2S2
Molecular Weight371.57 g/mol
Exact Mass371.17
IUPAC Name1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(5-methylhexan-2-yl)thiourea
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)NC(C)CCC(C)C
InChIInChI=1S/C17H29N3O2S2/c1-12(2)7-9-14(4)18-17(23)19-16-11-15(10-8-13(16)3)24(21,22)20(5)6/h8,10-12,14H,7,9H2,1-6H3,(H2,18,19,23)
InChIKeyXJIXBCUCRBQBJT-UHFFFAOYSA-N
XLogP3.36
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.57
LogP ≤ 53.36
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

Metahexamide
CID 11259
Urea, 1-phenyl-2-thio-3-(p-tolylsulfonyl)-
CID 726363
1-(4-Iodophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 87523231
1-Phenyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 747569
1-(3,5-Dimethylphenyl)-3-[5-(dimethylsulfamoyl)-2-methylphenyl]urea
CID 2812298
3-[5-(Dimethylsulfamoyl)-2-methylphenyl]-1-ethyl-1-(2-hydroxyethyl)thiourea
CID 3964071
4-ethyl-N-(phenylcarbamothioyl)benzenesulfonamide
CID 955775
1-(4-Sulfamoylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 2192287
1-(2,4-Dimethylphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea
CID 800294
1-(2-Phenylethyl)-3-(4-sulfamoylphenyl)thiourea
CID 892618
1-(3,5-Dimethylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 1322950
1-(3,4-Dimethylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 1846262

Frequently Asked Questions

What is the IUPAC name of 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(5-methylhexan-2-yl)thiourea?
The IUPAC name of 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(5-methylhexan-2-yl)thiourea (CID 3908783) is 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(5-methylhexan-2-yl)thiourea.
What is the SMILES notation for 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(5-methylhexan-2-yl)thiourea?
The canonical SMILES for 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(5-methylhexan-2-yl)thiourea is Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)NC(C)CCC(C)C.
What is the InChIKey of 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(5-methylhexan-2-yl)thiourea?
The InChIKey is XJIXBCUCRBQBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2S2/c1-12(2)7-9-14(4)18-17(23)19-16-11-15(10-8-13(16)3)24(21,22)20(5)6/h8,10-12,14H,7,9H2,1-6H3,(H2,18,19,23).
What are the key properties of 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(5-methylhexan-2-yl)thiourea?
1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(5-methylhexan-2-yl)thiourea has a molecular weight of 371.57 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(5-methylhexan-2-yl)thiourea is sourced from PubChem (CID 3908783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).