(4-methylphenyl)sulfonylmethylthiourea

C9H12N2O2S2 — CID 15864848

IUPAC(4-methylphenyl)sulfonylmethylthiourea
SMILESCc1ccc(S(=O)(=O)CNC(N)=S)cc1
InChIInChI=1S/C9H12N2O2S2/c1-7-2-4-8(5-3-7)15(12,13)6-11-9(10)14/h2-5H,6H2,1H3,(H3,10,11,14)
InChIKeyRYMZNWRWGNTXJP-UHFFFAOYSA-N
MW244.34 g/mol
LogP0.56
Rot. Bonds3

About (4-methylphenyl)sulfonylmethylthiourea

(4-methylphenyl)sulfonylmethylthiourea (PubChem CID 15864848) has the molecular formula C9H12N2O2S2 and a molecular weight of 244.34 g/mol. Its IUPAC name is (4-methylphenyl)sulfonylmethylthiourea.

Molecular Properties

Compound Name(4-methylphenyl)sulfonylmethylthiourea
PubChem CID15864848
Molecular FormulaC9H12N2O2S2
Molecular Weight244.34 g/mol
Exact Mass244.03
IUPAC Name(4-methylphenyl)sulfonylmethylthiourea
SMILESCc1ccc(S(=O)(=O)CNC(N)=S)cc1
InChIInChI=1S/C9H12N2O2S2/c1-7-2-4-8(5-3-7)15(12,13)6-11-9(10)14/h2-5H,6H2,1H3,(H3,10,11,14)
InChIKeyRYMZNWRWGNTXJP-UHFFFAOYSA-N
XLogP0.56
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 50.56
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

N-[(4-methylphenyl)sulfonylmethyl]hydroxylamine
CID 71371695
[3-(4-methylphenyl)sulfonylprop-1-en-2-ylamino]thiourea
CID 2297779
[4-(4-methylphenyl)sulfonylbutan-2-ylideneamino]thiourea
CID 2835385
1-butyl-3-[(4-methylphenyl)sulfonylmethyl]urea
CID 102138486
4-methylbenzenesulfonic acid;4,4,5,5,5-pentafluoropentylthiourea
CID 87719816
N-[(4-methylphenyl)sulfonylmethyl]benzenesulfonamide
CID 23452751
N-[(4-methylphenyl)sulfonylmethyl]naphthalene-2-carboxamide
CID 58811298
(4-methylphenyl)methylthiourea;hydrochloride
CID 22226303
N-(2-aminoethyl)-2-(4-methylphenyl)sulfonylacetamide
CID 64697569
N'-hydroxy-2-(4-methylphenyl)sulfonylethanimidamide
CID 2794668
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091
2-(4-methylphenyl)ethylthiourea
CID 23143314

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)sulfonylmethylthiourea?
The IUPAC name of (4-methylphenyl)sulfonylmethylthiourea (CID 15864848) is (4-methylphenyl)sulfonylmethylthiourea.
What is the SMILES notation for (4-methylphenyl)sulfonylmethylthiourea?
The canonical SMILES for (4-methylphenyl)sulfonylmethylthiourea is Cc1ccc(S(=O)(=O)CNC(N)=S)cc1.
What is the InChIKey of (4-methylphenyl)sulfonylmethylthiourea?
The InChIKey is RYMZNWRWGNTXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S2/c1-7-2-4-8(5-3-7)15(12,13)6-11-9(10)14/h2-5H,6H2,1H3,(H3,10,11,14).
What are the key properties of (4-methylphenyl)sulfonylmethylthiourea?
(4-methylphenyl)sulfonylmethylthiourea has a molecular weight of 244.34 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)sulfonylmethylthiourea is sourced from PubChem (CID 15864848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).