[[4-(3-methylanilino)-3-pyridinyl]-oxo-(propan-2-ylcarbamoylamino)-λ6-sulfanylidene]oxidanium

C16H21N4O3S+ — CID 163731126

IUPAC[[4-(3-methylanilino)-3-pyridinyl]-oxo-(propan-2-ylcarbamoylamino)-λ6-sulfanylidene]oxidanium
SMILES[H][O+]=S(=O)(NC(=O)NC(C)C)c1cnccc1Nc1cccc(C)c1
InChIInChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21,22,23)/p+1
InChIKeyKZQFEXNZMJCQSO-UHFFFAOYSA-O
MW349.44 g/mol
LogP2.69
Rot. Bonds5

About [[4-(3-methylanilino)-3-pyridinyl]-oxo-(propan-2-ylcarbamoylamino)-λ6-sulfanylidene]oxidanium

[[4-(3-methylanilino)-3-pyridinyl]-oxo-(propan-2-ylcarbamoylamino)-λ6-sulfanylidene]oxidanium (PubChem CID 163731126) has the molecular formula C16H21N4O3S+ and a molecular weight of 349.44 g/mol. Its IUPAC name is [[4-(3-methylanilino)-3-pyridinyl]-oxo-(propan-2-ylcarbamoylamino)-λ6-sulfanylidene]oxidanium.

Molecular Properties

Compound Name[[4-(3-methylanilino)-3-pyridinyl]-oxo-(propan-2-ylcarbamoylamino)-λ6-sulfanylidene]oxidanium
PubChem CID163731126
Molecular FormulaC16H21N4O3S+
Molecular Weight349.44 g/mol
Exact Mass349.13
IUPAC Name[[4-(3-methylanilino)-3-pyridinyl]-oxo-(propan-2-ylcarbamoylamino)-λ6-sulfanylidene]oxidanium
SMILES[H][O+]=S(=O)(NC(=O)NC(C)C)c1cnccc1Nc1cccc(C)c1
InChIInChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21,22,23)/p+1
InChIKeyKZQFEXNZMJCQSO-UHFFFAOYSA-O
XLogP2.69
TPSA104.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

lithium;hydride;1-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]-3-propan-2-ylurea;hydrate
CID 173249221
N-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 129252573
1-benzhydryl-3-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]urea
CID 12655483
calcium [4-(3-methylanilino)-3-pyridinyl]sulfonyl-propan-2-ylazanidylcarbonylazanide
CID 74821404
1-[[4-(3-chloro-4-hydroxyanilino)-3-pyridinyl]sulfonyl]-3-propan-2-ylurea
CID 172970649
1-[1-(methoxymethyl)-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonyl-3-propan-2-ylurea chloride
CID 172970621
4-(3-methylanilino)pyridine-3-carboxamide
CID 69304920
1-[(4-methyl-3-pyridinyl)sulfonyl]-3-propan-2-ylurea
CID 91248865
1-[[1-methyl-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonylmethyl]-3-propan-2-ylurea
CID 91110800
tripotassium;trisodium;N,N-diethylethanamine;methane;tris([[4-(3-methylanilino)-3-pyridinyl]sulfonyl-(propan-2-ylcarbamoyl)amino]methyl dihydrogen phosphate);bis([[4-(3-methylanilino)-3-pyridinyl]sulfonyl-(propan-2-ylcarbamoyl)amino]methyl phosphate);dihydroxide;trihydroiodide
CID 163861689
[4-methoxyheptan-2-ylcarbamoyl-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]amino]methyl dihydrogen phosphate
CID 166935680
4-(ethylamino)-N-(3-methylphenyl)pyridine-3-carboxamide
CID 81235983

Frequently Asked Questions

What is the IUPAC name of [[4-(3-methylanilino)-3-pyridinyl]-oxo-(propan-2-ylcarbamoylamino)-λ6-sulfanylidene]oxidanium?
The IUPAC name of [[4-(3-methylanilino)-3-pyridinyl]-oxo-(propan-2-ylcarbamoylamino)-λ6-sulfanylidene]oxidanium (CID 163731126) is [[4-(3-methylanilino)-3-pyridinyl]-oxo-(propan-2-ylcarbamoylamino)-λ6-sulfanylidene]oxidanium.
What is the SMILES notation for [[4-(3-methylanilino)-3-pyridinyl]-oxo-(propan-2-ylcarbamoylamino)-λ6-sulfanylidene]oxidanium?
The canonical SMILES for [[4-(3-methylanilino)-3-pyridinyl]-oxo-(propan-2-ylcarbamoylamino)-λ6-sulfanylidene]oxidanium is [H][O+]=S(=O)(NC(=O)NC(C)C)c1cnccc1Nc1cccc(C)c1.
What is the InChIKey of [[4-(3-methylanilino)-3-pyridinyl]-oxo-(propan-2-ylcarbamoylamino)-λ6-sulfanylidene]oxidanium?
The InChIKey is KZQFEXNZMJCQSO-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21,22,23)/p+1.
What are the key properties of [[4-(3-methylanilino)-3-pyridinyl]-oxo-(propan-2-ylcarbamoylamino)-λ6-sulfanylidene]oxidanium?
[[4-(3-methylanilino)-3-pyridinyl]-oxo-(propan-2-ylcarbamoylamino)-λ6-sulfanylidene]oxidanium has a molecular weight of 349.44 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(3-methylanilino)-3-pyridinyl]-oxo-(propan-2-ylcarbamoylamino)-λ6-sulfanylidene]oxidanium is sourced from PubChem (CID 163731126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).