1-(4-methylphenyl)sulfonyl-3-(4-sulfanylidenemorpholin-4-ium-2-yl)urea

C12H16N3O4S2+ — CID 6337895

IUPAC1-(4-methylphenyl)sulfonyl-3-(4-sulfanylidenemorpholin-4-ium-2-yl)urea
SMILESCc1ccc(S(=O)(=O)NC(=O)NC2C[N+](=S)CCO2)cc1
InChIInChI=1S/C12H15N3O4S2/c1-9-2-4-10(5-3-9)21(17,18)14-12(16)13-11-8-15(20)6-7-19-11/h2-5,11H,6-8H2,1H3,(H-,13,14,16)/p+1
InChIKeyBZCFGUHQUMTKIG-UHFFFAOYSA-O
MW330.41 g/mol
LogP0.08
Rot. Bonds3

About 1-(4-methylphenyl)sulfonyl-3-(4-sulfanylidenemorpholin-4-ium-2-yl)urea

1-(4-methylphenyl)sulfonyl-3-(4-sulfanylidenemorpholin-4-ium-2-yl)urea (PubChem CID 6337895) has the molecular formula C12H16N3O4S2+ and a molecular weight of 330.41 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-(4-sulfanylidenemorpholin-4-ium-2-yl)urea.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-(4-sulfanylidenemorpholin-4-ium-2-yl)urea
PubChem CID6337895
Molecular FormulaC12H16N3O4S2+
Molecular Weight330.41 g/mol
Exact Mass330.06
IUPAC Name1-(4-methylphenyl)sulfonyl-3-(4-sulfanylidenemorpholin-4-ium-2-yl)urea
SMILESCc1ccc(S(=O)(=O)NC(=O)NC2C[N+](=S)CCO2)cc1
InChIInChI=1S/C12H15N3O4S2/c1-9-2-4-10(5-3-9)21(17,18)14-12(16)13-11-8-15(20)6-7-19-11/h2-5,11H,6-8H2,1H3,(H-,13,14,16)/p+1
InChIKeyBZCFGUHQUMTKIG-UHFFFAOYSA-O
XLogP0.08
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1,3-dioxolan-2-yl)ethyl]-3-(4-methylphenyl)sulfonylurea
CID 110369965
1-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-methylphenyl)sulfonylurea
CID 916360
1-[(1R,2R)-2-hydroxycyclohexyl]-3-(4-methylphenyl)sulfonylurea
CID 40596016
1-[(1R,2S)-2-hydroxycyclopentyl]-3-(4-methylphenyl)sulfonylurea
CID 40596528
1-(1,5-dioxaspiro[5.5]undecan-11-yl)-3-(4-methylphenyl)sulfonylurea
CID 134115577
1-(4-methylphenyl)sulfonyl-3-[[5-[[(4-methylphenyl)sulfonylcarbamoylamino]methyl]furan-2-yl]methyl]urea
CID 19387723
1-(4-methylphenyl)sulfonyl-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea
CID 164517432
1-cyclohexyl-3-[(4-methylphenyl)sulfonylcarbamoylamino]urea
CID 2370277
N-(4-methylphenyl)sulfonylcyclopropanecarboxamide
CID 46179849
1-(4-methylphenyl)sulfonyl-3-pyrrolidin-1-ylurea
CID 23275206
(4-methylphenyl)sulfonylurea;urea
CID 160676948
1-[(2S,3R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea
CID 59004857

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-(4-sulfanylidenemorpholin-4-ium-2-yl)urea?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-(4-sulfanylidenemorpholin-4-ium-2-yl)urea (CID 6337895) is 1-(4-methylphenyl)sulfonyl-3-(4-sulfanylidenemorpholin-4-ium-2-yl)urea.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-(4-sulfanylidenemorpholin-4-ium-2-yl)urea?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-(4-sulfanylidenemorpholin-4-ium-2-yl)urea is Cc1ccc(S(=O)(=O)NC(=O)NC2C[N+](=S)CCO2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-(4-sulfanylidenemorpholin-4-ium-2-yl)urea?
The InChIKey is BZCFGUHQUMTKIG-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H15N3O4S2/c1-9-2-4-10(5-3-9)21(17,18)14-12(16)13-11-8-15(20)6-7-19-11/h2-5,11H,6-8H2,1H3,(H-,13,14,16)/p+1.
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-(4-sulfanylidenemorpholin-4-ium-2-yl)urea?
1-(4-methylphenyl)sulfonyl-3-(4-sulfanylidenemorpholin-4-ium-2-yl)urea has a molecular weight of 330.41 g/mol, XLogP of 0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-(4-sulfanylidenemorpholin-4-ium-2-yl)urea is sourced from PubChem (CID 6337895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).