[2-(benzoylcarbamothioylamino)-4-methylphenyl]azanium

C15H16N3OS+ — CID 142919985

IUPAC[2-(benzoylcarbamothioylamino)-4-methylphenyl]azanium
SMILESCc1ccc([NH3+])c(NC(=S)NC(=O)c2ccccc2)c1
InChIInChI=1S/C15H15N3OS/c1-10-7-8-12(16)13(9-10)17-15(20)18-14(19)11-5-3-2-4-6-11/h2-9H,16H2,1H3,(H2,17,18,19,20)/p+1
InChIKeyXBXNYKCDUBJWTR-UHFFFAOYSA-O
MW286.38 g/mol
LogP2.00
Rot. Bonds2

About [2-(benzoylcarbamothioylamino)-4-methylphenyl]azanium

[2-(benzoylcarbamothioylamino)-4-methylphenyl]azanium (PubChem CID 142919985) has the molecular formula C15H16N3OS+ and a molecular weight of 286.38 g/mol. Its IUPAC name is [2-(benzoylcarbamothioylamino)-4-methylphenyl]azanium.

Molecular Properties

Compound Name[2-(benzoylcarbamothioylamino)-4-methylphenyl]azanium
PubChem CID142919985
Molecular FormulaC15H16N3OS+
Molecular Weight286.38 g/mol
Exact Mass286.10
IUPAC Name[2-(benzoylcarbamothioylamino)-4-methylphenyl]azanium
SMILESCc1ccc([NH3+])c(NC(=S)NC(=O)c2ccccc2)c1
InChIInChI=1S/C15H15N3OS/c1-10-7-8-12(16)13(9-10)17-15(20)18-14(19)11-5-3-2-4-6-11/h2-9H,16H2,1H3,(H2,17,18,19,20)/p+1
InChIKeyXBXNYKCDUBJWTR-UHFFFAOYSA-O
XLogP2.00
TPSA68.77 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(methanesulfonamido)-4-methylphenyl]carbamothioyl]benzamide
CID 134113825
N-[(2,5-dimethylphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4952984
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-methylbenzamide
CID 884861
4-chloro-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide
CID 875189
4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide
CID 1338111
N-[(2-hydroxy-3,5-dimethylphenyl)carbamothioyl]-4-phenylbenzamide
CID 1344932
N-[[2-(2-methylphenyl)phenyl]carbamothioyl]benzamide
CID 15175518
N-[(2,5-dimethyl-4-pyridinyl)carbamothioyl]benzamide
CID 163254012
N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxybenzamide
CID 881943
N-[(4-amino-2,3-dimethylphenyl)carbamothioyl]benzamide
CID 174769046
N-(phenanthren-9-ylcarbamothioyl)benzamide
CID 1479750
N-[4-(benzoylcarbamothioylamino)-2-methylphenyl]benzamide
CID 3311772

Frequently Asked Questions

What is the IUPAC name of [2-(benzoylcarbamothioylamino)-4-methylphenyl]azanium?
The IUPAC name of [2-(benzoylcarbamothioylamino)-4-methylphenyl]azanium (CID 142919985) is [2-(benzoylcarbamothioylamino)-4-methylphenyl]azanium.
What is the SMILES notation for [2-(benzoylcarbamothioylamino)-4-methylphenyl]azanium?
The canonical SMILES for [2-(benzoylcarbamothioylamino)-4-methylphenyl]azanium is Cc1ccc([NH3+])c(NC(=S)NC(=O)c2ccccc2)c1.
What is the InChIKey of [2-(benzoylcarbamothioylamino)-4-methylphenyl]azanium?
The InChIKey is XBXNYKCDUBJWTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15N3OS/c1-10-7-8-12(16)13(9-10)17-15(20)18-14(19)11-5-3-2-4-6-11/h2-9H,16H2,1H3,(H2,17,18,19,20)/p+1.
What are the key properties of [2-(benzoylcarbamothioylamino)-4-methylphenyl]azanium?
[2-(benzoylcarbamothioylamino)-4-methylphenyl]azanium has a molecular weight of 286.38 g/mol, XLogP of 2.00, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzoylcarbamothioylamino)-4-methylphenyl]azanium is sourced from PubChem (CID 142919985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).