1-ethyl-3-[2-(4-methylphenyl)ethenylsulfonyl]thiourea

C12H16N2O2S2 — CID 131878448

IUPAC1-ethyl-3-[2-(4-methylphenyl)ethenylsulfonyl]thiourea
SMILESCCNC(=S)NS(=O)(=O)C=Cc1ccc(C)cc1
InChIInChI=1S/C12H16N2O2S2/c1-3-13-12(17)14-18(15,16)9-8-11-6-4-10(2)5-7-11/h4-9H,3H2,1-2H3,(H2,13,14,17)
InChIKeyRQUMDIKMCVRCPC-UHFFFAOYSA-N
MW284.41 g/mol
LogP1.78
Rot. Bonds4

About 1-ethyl-3-[2-(4-methylphenyl)ethenylsulfonyl]thiourea

1-ethyl-3-[2-(4-methylphenyl)ethenylsulfonyl]thiourea (PubChem CID 131878448) has the molecular formula C12H16N2O2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methylphenyl)ethenylsulfonyl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methylphenyl)ethenylsulfonyl]thiourea
PubChem CID131878448
Molecular FormulaC12H16N2O2S2
Molecular Weight284.41 g/mol
Exact Mass284.07
IUPAC Name1-ethyl-3-[2-(4-methylphenyl)ethenylsulfonyl]thiourea
SMILESCCNC(=S)NS(=O)(=O)C=Cc1ccc(C)cc1
InChIInChI=1S/C12H16N2O2S2/c1-3-13-12(17)14-18(15,16)9-8-11-6-4-10(2)5-7-11/h4-9H,3H2,1-2H3,(H2,13,14,17)
InChIKeyRQUMDIKMCVRCPC-UHFFFAOYSA-N
XLogP1.78
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 51.78
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

1-ethyl-3-[(E)-2-phenylethenyl]sulfonylthiourea
CID 121224456
1-methyl-3-[2-(4-methylphenyl)ethenylsulfonyl]thiourea
CID 131878447
methyl N'-methyl-N-[2-(4-methylphenyl)ethenylsulfonyl]carbamimidothioate
CID 131878560
3-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]-N-[(4-methylphenyl)methyl]propanamide
CID 7995029
N-(2-ethylcyclohexyl)-2-(4-methylphenyl)ethenesulfonamide
CID 76866069
(E)-N-(2-cyclopropyl-2-hydroxypropyl)-2-(4-methylphenyl)ethenesulfonamide
CID 71796732
N-ethyl-N-[[2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]phenyl]methyl]acetamide
CID 47062882
N-ethyl-N-[[2-[[(Z)-2-(4-methylphenyl)ethenyl]sulfonylamino]phenyl]methyl]acetamide
CID 94619751
5-methyl-2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]benzoic acid
CID 51125949
(E)-N-ethyl-2-phenylethenesulfonamide
CID 43212835
(E)-N-(2,6-difluorophenyl)-2-(4-methylphenyl)ethenesulfonamide
CID 60532924
2-[4-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]piperidin-1-yl]acetamide
CID 56797547

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methylphenyl)ethenylsulfonyl]thiourea?
The IUPAC name of 1-ethyl-3-[2-(4-methylphenyl)ethenylsulfonyl]thiourea (CID 131878448) is 1-ethyl-3-[2-(4-methylphenyl)ethenylsulfonyl]thiourea.
What is the SMILES notation for 1-ethyl-3-[2-(4-methylphenyl)ethenylsulfonyl]thiourea?
The canonical SMILES for 1-ethyl-3-[2-(4-methylphenyl)ethenylsulfonyl]thiourea is CCNC(=S)NS(=O)(=O)C=Cc1ccc(C)cc1.
What is the InChIKey of 1-ethyl-3-[2-(4-methylphenyl)ethenylsulfonyl]thiourea?
The InChIKey is RQUMDIKMCVRCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S2/c1-3-13-12(17)14-18(15,16)9-8-11-6-4-10(2)5-7-11/h4-9H,3H2,1-2H3,(H2,13,14,17).
What are the key properties of 1-ethyl-3-[2-(4-methylphenyl)ethenylsulfonyl]thiourea?
1-ethyl-3-[2-(4-methylphenyl)ethenylsulfonyl]thiourea has a molecular weight of 284.41 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methylphenyl)ethenylsulfonyl]thiourea is sourced from PubChem (CID 131878448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).