1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-octan-2-ylthiourea

C18H31N3O2S2 — CID 3255634

IUPAC1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-octan-2-ylthiourea
SMILESCCCCCCC(C)NC(=S)Nc1cc(S(=O)(=O)N(C)C)ccc1C
InChIInChI=1S/C18H31N3O2S2/c1-6-7-8-9-10-15(3)19-18(24)20-17-13-16(12-11-14(17)2)25(22,23)21(4)5/h11-13,15H,6-10H2,1-5H3,(H2,19,20,24)
InChIKeyWYWHJMYLFXZABE-UHFFFAOYSA-N
MW385.60 g/mol
LogP3.89
Rot. Bonds9

About 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-octan-2-ylthiourea

1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-octan-2-ylthiourea (PubChem CID 3255634) has the molecular formula C18H31N3O2S2 and a molecular weight of 385.60 g/mol. Its IUPAC name is 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-octan-2-ylthiourea.

Molecular Properties

Compound Name1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-octan-2-ylthiourea
PubChem CID3255634
Molecular FormulaC18H31N3O2S2
Molecular Weight385.60 g/mol
Exact Mass385.19
IUPAC Name1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-octan-2-ylthiourea
SMILESCCCCCCC(C)NC(=S)Nc1cc(S(=O)(=O)N(C)C)ccc1C
InChIInChI=1S/C18H31N3O2S2/c1-6-7-8-9-10-15(3)19-18(24)20-17-13-16(12-11-14(17)2)25(22,23)21(4)5/h11-13,15H,6-10H2,1-5H3,(H2,19,20,24)
InChIKeyWYWHJMYLFXZABE-UHFFFAOYSA-N
XLogP3.89
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.60
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylpentanamide
CID 75981195
(2S)-2-amino-N-[5-(dimethylsulfamoyl)-2-methylphenyl]pentanamide
CID 107569318
1-(2,6-diethylphenyl)-3-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamothioylamino]thiourea
CID 3562315
N-heptan-2-yl-2-methyl-5-methylsulfonylaniline
CID 43685058
(2S)-2-chloro-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide
CID 7063279
1-[5-(diethylsulfamoyl)-2-methylphenyl]-3-methylthiourea
CID 8628352
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[ethylsulfonyl(methyl)amino]acetamide
CID 100784760
4-(heptan-2-ylamino)-N,N-dimethylbenzenesulfonamide
CID 43682515
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(methylamino)propanamide
CID 60638627
3-(heptan-2-ylamino)-4-methylbenzenesulfonamide
CID 43744136
1-[(2R)-butan-2-yl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8619665
(2S)-2-amino-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-methylbutanamide
CID 61258908

Frequently Asked Questions

What is the IUPAC name of 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-octan-2-ylthiourea?
The IUPAC name of 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-octan-2-ylthiourea (CID 3255634) is 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-octan-2-ylthiourea.
What is the SMILES notation for 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-octan-2-ylthiourea?
The canonical SMILES for 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-octan-2-ylthiourea is CCCCCCC(C)NC(=S)Nc1cc(S(=O)(=O)N(C)C)ccc1C.
What is the InChIKey of 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-octan-2-ylthiourea?
The InChIKey is WYWHJMYLFXZABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2S2/c1-6-7-8-9-10-15(3)19-18(24)20-17-13-16(12-11-14(17)2)25(22,23)21(4)5/h11-13,15H,6-10H2,1-5H3,(H2,19,20,24).
What are the key properties of 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-octan-2-ylthiourea?
1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-octan-2-ylthiourea has a molecular weight of 385.60 g/mol, XLogP of 3.89, 9 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-octan-2-ylthiourea is sourced from PubChem (CID 3255634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).