(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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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).