(2,4-dimethyl-5-methylsulfonylphenyl)thiourea

C10H14N2O2S2 — CID 169356929

IUPAC(2,4-dimethyl-5-methylsulfonylphenyl)thiourea
SMILESCc1cc(C)c(S(C)(=O)=O)cc1NC(N)=S
InChIInChI=1S/C10H14N2O2S2/c1-6-4-7(2)9(16(3,13)14)5-8(6)12-10(11)15/h4-5H,1-3H3,(H3,11,12,15)
InChIKeyNQNBVEFHNOYFNW-UHFFFAOYSA-N
MW258.37 g/mol
LogP1.36
Rot. Bonds2

About (2,4-dimethyl-5-methylsulfonylphenyl)thiourea

(2,4-dimethyl-5-methylsulfonylphenyl)thiourea (PubChem CID 169356929) has the molecular formula C10H14N2O2S2 and a molecular weight of 258.37 g/mol. Its IUPAC name is (2,4-dimethyl-5-methylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name(2,4-dimethyl-5-methylsulfonylphenyl)thiourea
PubChem CID169356929
Molecular FormulaC10H14N2O2S2
Molecular Weight258.37 g/mol
Exact Mass258.05
IUPAC Name(2,4-dimethyl-5-methylsulfonylphenyl)thiourea
SMILESCc1cc(C)c(S(C)(=O)=O)cc1NC(N)=S
InChIInChI=1S/C10H14N2O2S2/c1-6-4-7(2)9(16(3,13)14)5-8(6)12-10(11)15/h4-5H,1-3H3,(H3,11,12,15)
InChIKeyNQNBVEFHNOYFNW-UHFFFAOYSA-N
XLogP1.36
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 51.36
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

(2-methyl-5-sulfamoylphenyl)thiourea
CID 169356925
1-chloro-3-(2,4-dimethyl-5-methylsulfonylanilino)propan-2-ol
CID 168637485
(2-methyl-5-nitrosophenyl)thiourea
CID 88970729
2-(carbamothioylamino)-5-methylbenzenesulfonic acid
CID 169359913
(2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)thiourea
CID 169356616
3-(carbamothioylamino)-4-methylbenzenesulfonic acid;naphthalene
CID 88814975
(2-methoxy-5-methylsulfonylphenyl)thiourea
CID 87942230
(2-amino-6-methyl-1,3-benzothiazol-5-yl)thiourea
CID 169358383
2-(carbamothioylamino)-5-hydroxy-4-methylbenzoic acid
CID 169359535
(2,4,6-trimethylphenyl)thiourea
CID 2731118
(2-methyl-4-nitrophenyl)thiourea
CID 3723044
4-bromo-5-(carbamothioylamino)-2-methylbenzoic acid
CID 169359584

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-5-methylsulfonylphenyl)thiourea?
The IUPAC name of (2,4-dimethyl-5-methylsulfonylphenyl)thiourea (CID 169356929) is (2,4-dimethyl-5-methylsulfonylphenyl)thiourea.
What is the SMILES notation for (2,4-dimethyl-5-methylsulfonylphenyl)thiourea?
The canonical SMILES for (2,4-dimethyl-5-methylsulfonylphenyl)thiourea is Cc1cc(C)c(S(C)(=O)=O)cc1NC(N)=S.
What is the InChIKey of (2,4-dimethyl-5-methylsulfonylphenyl)thiourea?
The InChIKey is NQNBVEFHNOYFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S2/c1-6-4-7(2)9(16(3,13)14)5-8(6)12-10(11)15/h4-5H,1-3H3,(H3,11,12,15).
What are the key properties of (2,4-dimethyl-5-methylsulfonylphenyl)thiourea?
(2,4-dimethyl-5-methylsulfonylphenyl)thiourea has a molecular weight of 258.37 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-5-methylsulfonylphenyl)thiourea is sourced from PubChem (CID 169356929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).