5-[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carbothioamide

C12H13N5O2S3 — CID 135475646

IUPAC5-[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carbothioamide
SMILESCc1ccc(S(=O)(=O)/N=C(\N)c2[nH]c(=S)[nH]c2C(N)=S)cc1
InChIInChI=1S/C12H13N5O2S3/c1-6-2-4-7(5-3-6)22(18,19)17-10(13)8-9(11(14)20)16-12(21)15-8/h2-5H,1H3,(H2,13,17)(H2,14,20)(H2,15,16,21)
InChIKeyWXLRGEDHAKPMRC-UHFFFAOYSA-N
MW355.47 g/mol
LogP1.11
Rot. Bonds4

About 5-[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carbothioamide

5-[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carbothioamide (PubChem CID 135475646) has the molecular formula C12H13N5O2S3 and a molecular weight of 355.47 g/mol. Its IUPAC name is 5-[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carbothioamide.

Molecular Properties

Compound Name5-[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carbothioamide
PubChem CID135475646
Molecular FormulaC12H13N5O2S3
Molecular Weight355.47 g/mol
Exact Mass355.02
IUPAC Name5-[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carbothioamide
SMILESCc1ccc(S(=O)(=O)/N=C(\N)c2[nH]c(=S)[nH]c2C(N)=S)cc1
InChIInChI=1S/C12H13N5O2S3/c1-6-2-4-7(5-3-6)22(18,19)17-10(13)8-9(11(14)20)16-12(21)15-8/h2-5H,1H3,(H2,13,17)(H2,14,20)(H2,15,16,21)
InChIKeyWXLRGEDHAKPMRC-UHFFFAOYSA-N
XLogP1.11
TPSA130.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl N'-(4-methylphenyl)sulfonylcarbamimidothioate
CID 5368528
N'-(4-methylphenyl)sulfonyl-4-phenylbenzenecarboximidamide
CID 171485898
2,2-dimethyl-N'-(4-methylphenyl)sulfonylpropanimidamide
CID 73166022
1-(dihydroxyamino)-2-(4-methylphenyl)sulfonylguanidine
CID 4610108
3-hydroxy-3-methyl-N'-(4-methylphenyl)sulfonylbutanimidamide
CID 158662021
N'-(4-methylphenyl)sulfonylpyrazine-2-carboximidamide
CID 170856051
1-methyl-2-(4-methylphenyl)sulfonyl-1-phenylguanidine
CID 67176300
4-methyl-N'-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 2303263
4-[methyl-(4-methylphenyl)sulfonylamino]benzenecarbothioamide
CID 62970870
4-methyl-N,N'-bis-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 2340419
5-[methyl-(4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614394
N'-(benzenesulfonyl)-N-methyl-N-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 2873223

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carbothioamide?
The IUPAC name of 5-[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carbothioamide (CID 135475646) is 5-[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carbothioamide.
What is the SMILES notation for 5-[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carbothioamide?
The canonical SMILES for 5-[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carbothioamide is Cc1ccc(S(=O)(=O)/N=C(\N)c2[nH]c(=S)[nH]c2C(N)=S)cc1.
What is the InChIKey of 5-[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carbothioamide?
The InChIKey is WXLRGEDHAKPMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S3/c1-6-2-4-7(5-3-6)22(18,19)17-10(13)8-9(11(14)20)16-12(21)15-8/h2-5H,1H3,(H2,13,17)(H2,14,20)(H2,15,16,21).
What are the key properties of 5-[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carbothioamide?
5-[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carbothioamide has a molecular weight of 355.47 g/mol, XLogP of 1.11, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carbothioamide is sourced from PubChem (CID 135475646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).