1-[[1-methyl-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonylmethyl]-3-propan-2-ylurea

C18H25N4O3S+ — CID 91110800

IUPAC1-[[1-methyl-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonylmethyl]-3-propan-2-ylurea
SMILESCc1cccc(Nc2cc[n+](C)cc2S(=O)(=O)CNC(=O)NC(C)C)c1
InChIInChI=1S/C18H24N4O3S/c1-13(2)20-18(23)19-12-26(24,25)17-11-22(4)9-8-16(17)21-15-7-5-6-14(3)10-15/h5-11,13H,12H2,1-4H3,(H2,19,20,23)/p+1
InChIKeyTXPVPRGGVDIQSM-UHFFFAOYSA-O
MW377.49 g/mol
LogP2.00
Rot. Bonds6

About 1-[[1-methyl-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonylmethyl]-3-propan-2-ylurea

1-[[1-methyl-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonylmethyl]-3-propan-2-ylurea (PubChem CID 91110800) has the molecular formula C18H25N4O3S+ and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-[[1-methyl-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonylmethyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[1-methyl-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonylmethyl]-3-propan-2-ylurea
PubChem CID91110800
Molecular FormulaC18H25N4O3S+
Molecular Weight377.49 g/mol
Exact Mass377.16
IUPAC Name1-[[1-methyl-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonylmethyl]-3-propan-2-ylurea
SMILESCc1cccc(Nc2cc[n+](C)cc2S(=O)(=O)CNC(=O)NC(C)C)c1
InChIInChI=1S/C18H24N4O3S/c1-13(2)20-18(23)19-12-26(24,25)17-11-22(4)9-8-16(17)21-15-7-5-6-14(3)10-15/h5-11,13H,12H2,1-4H3,(H2,19,20,23)/p+1
InChIKeyTXPVPRGGVDIQSM-UHFFFAOYSA-O
XLogP2.00
TPSA91.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(methoxymethyl)-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonyl-3-propan-2-ylurea chloride
CID 172970621
[[4-(3-methylanilino)-3-pyridinyl]-oxo-(propan-2-ylcarbamoylamino)-λ6-sulfanylidene]oxidanium
CID 163731126
lithium;hydride;1-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]-3-propan-2-ylurea;hydrate
CID 173249221
1-[[1-benzyl-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfamoyl]-N-propan-2-ylformamide
CID 87081203
N-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 129252573
3-methyl-2-[[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]pentanamide
CID 86983305
N-(5-methylhexan-2-yl)-2-[(3-methylphenyl)carbamoylamino]acetamide
CID 86983414
1-(3-methylphenyl)-3-(3-methyl-2-propan-2-ylbutyl)urea
CID 102916197
1-(3-methyl-2-oxobutyl)-3-(3-methylphenyl)urea
CID 64994342
(2S,3S)-3-methyl-2-[(3-methylphenyl)carbamoylamino]pentanoic acid
CID 28509192
N-(2-bromo-4-methylphenyl)-2-(propan-2-ylcarbamoylamino)acetamide
CID 113000579
N-[(3-methylphenyl)sulfonylmethyl]propan-2-amine
CID 117036397

Frequently Asked Questions

What is the IUPAC name of 1-[[1-methyl-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonylmethyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[1-methyl-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonylmethyl]-3-propan-2-ylurea (CID 91110800) is 1-[[1-methyl-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonylmethyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[1-methyl-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonylmethyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[1-methyl-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonylmethyl]-3-propan-2-ylurea is Cc1cccc(Nc2cc[n+](C)cc2S(=O)(=O)CNC(=O)NC(C)C)c1.
What is the InChIKey of 1-[[1-methyl-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonylmethyl]-3-propan-2-ylurea?
The InChIKey is TXPVPRGGVDIQSM-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H24N4O3S/c1-13(2)20-18(23)19-12-26(24,25)17-11-22(4)9-8-16(17)21-15-7-5-6-14(3)10-15/h5-11,13H,12H2,1-4H3,(H2,19,20,23)/p+1.
What are the key properties of 1-[[1-methyl-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonylmethyl]-3-propan-2-ylurea?
1-[[1-methyl-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonylmethyl]-3-propan-2-ylurea has a molecular weight of 377.49 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-methyl-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonylmethyl]-3-propan-2-ylurea is sourced from PubChem (CID 91110800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).