[4-(pyridin-1-ium-3-ylmethylcarbamothioylamino)phenyl]sulfonyl-pyrimidin-2-ylazanide

C17H16N6O2S2 — CID 2211802

IUPAC[4-(pyridin-1-ium-3-ylmethylcarbamothioylamino)phenyl]sulfonyl-pyrimidin-2-ylazanide
SMILESO=S(=O)([N-]c1ncccn1)c1ccc(NC(=S)NCc2ccc[nH+]c2)cc1
InChIInChI=1S/C17H16N6O2S2/c24-27(25,23-16-19-9-2-10-20-16)15-6-4-14(5-7-15)22-17(26)21-12-13-3-1-8-18-11-13/h1-11H,12H2,(H3,19,20,21,22,23,26)
InChIKeyBVCHFSRCOIZQIN-UHFFFAOYSA-N
MW400.49 g/mol
LogP2.17
Rot. Bonds6

About [4-(pyridin-1-ium-3-ylmethylcarbamothioylamino)phenyl]sulfonyl-pyrimidin-2-ylazanide

[4-(pyridin-1-ium-3-ylmethylcarbamothioylamino)phenyl]sulfonyl-pyrimidin-2-ylazanide (PubChem CID 2211802) has the molecular formula C17H16N6O2S2 and a molecular weight of 400.49 g/mol. Its IUPAC name is [4-(pyridin-1-ium-3-ylmethylcarbamothioylamino)phenyl]sulfonyl-pyrimidin-2-ylazanide.

Molecular Properties

Compound Name[4-(pyridin-1-ium-3-ylmethylcarbamothioylamino)phenyl]sulfonyl-pyrimidin-2-ylazanide
PubChem CID2211802
Molecular FormulaC17H16N6O2S2
Molecular Weight400.49 g/mol
Exact Mass400.08
IUPAC Name[4-(pyridin-1-ium-3-ylmethylcarbamothioylamino)phenyl]sulfonyl-pyrimidin-2-ylazanide
SMILESO=S(=O)([N-]c1ncccn1)c1ccc(NC(=S)NCc2ccc[nH+]c2)cc1
InChIInChI=1S/C17H16N6O2S2/c24-27(25,23-16-19-9-2-10-20-16)15-6-4-14(5-7-15)22-17(26)21-12-13-3-1-8-18-11-13/h1-11H,12H2,(H3,19,20,21,22,23,26)
InChIKeyBVCHFSRCOIZQIN-UHFFFAOYSA-N
XLogP2.17
TPSA112.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2,4-dimethylphenyl)carbamothioylamino]phenyl]sulfonyl-pyrimidin-2-ylazanide
CID 2426028
[4-(2,2-dimethylpropanoylamino)phenyl]sulfonyl-pyrimidin-2-ylazanide
CID 5061548
1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea
CID 3261165
[4-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfonyl-pyrimidin-2-ylazanide
CID 5209976
1-phenyl-3-(pyridin-2-ylmethyl)thiourea
CID 737300
1-[5-(pyridin-2-ylmethylamino)pentyl]-3-(4-sulfamoylphenyl)thiourea
CID 90305616
sodium (4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide
CID 15899898
1-[4-(benzylsulfamoyl)phenyl]-3-phenylthiourea
CID 4928890
4-[4-(benzylcarbamothioylamino)phenoxy]benzenesulfinate
CID 163415422
1-[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea
CID 175587592
1-phenyl-3-(pyridin-3-ylmethyl)thiourea
CID 804302
(4-acetamidophenyl)sulfonyl-(4-methylpyrimidin-2-yl)azanide
CID 3691554

Frequently Asked Questions

What is the IUPAC name of [4-(pyridin-1-ium-3-ylmethylcarbamothioylamino)phenyl]sulfonyl-pyrimidin-2-ylazanide?
The IUPAC name of [4-(pyridin-1-ium-3-ylmethylcarbamothioylamino)phenyl]sulfonyl-pyrimidin-2-ylazanide (CID 2211802) is [4-(pyridin-1-ium-3-ylmethylcarbamothioylamino)phenyl]sulfonyl-pyrimidin-2-ylazanide.
What is the SMILES notation for [4-(pyridin-1-ium-3-ylmethylcarbamothioylamino)phenyl]sulfonyl-pyrimidin-2-ylazanide?
The canonical SMILES for [4-(pyridin-1-ium-3-ylmethylcarbamothioylamino)phenyl]sulfonyl-pyrimidin-2-ylazanide is O=S(=O)([N-]c1ncccn1)c1ccc(NC(=S)NCc2ccc[nH+]c2)cc1.
What is the InChIKey of [4-(pyridin-1-ium-3-ylmethylcarbamothioylamino)phenyl]sulfonyl-pyrimidin-2-ylazanide?
The InChIKey is BVCHFSRCOIZQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2S2/c24-27(25,23-16-19-9-2-10-20-16)15-6-4-14(5-7-15)22-17(26)21-12-13-3-1-8-18-11-13/h1-11H,12H2,(H3,19,20,21,22,23,26).
What are the key properties of [4-(pyridin-1-ium-3-ylmethylcarbamothioylamino)phenyl]sulfonyl-pyrimidin-2-ylazanide?
[4-(pyridin-1-ium-3-ylmethylcarbamothioylamino)phenyl]sulfonyl-pyrimidin-2-ylazanide has a molecular weight of 400.49 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyridin-1-ium-3-ylmethylcarbamothioylamino)phenyl]sulfonyl-pyrimidin-2-ylazanide is sourced from PubChem (CID 2211802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).