[2-[[3-(3-chlorophenyl)-2-sulfanylidenepropyl]carbamoyl]-4-methylphenyl]-oxoazanium hydroxide

C17H17ClN2O3S — CID 158333248

IUPAC[2-[[3-(3-chlorophenyl)-2-sulfanylidenepropyl]carbamoyl]-4-methylphenyl]-oxoazanium hydroxide
SMILESCc1ccc([NH+]=O)c(C(=O)NCC(=S)Cc2cccc(Cl)c2)c1.[OH-]
InChIInChI=1S/C17H15ClN2O2S.H2O/c1-11-5-6-16(20-22)15(7-11)17(21)19-10-14(23)9-12-3-2-4-13(18)8-12;/h2-8H,9-10H2,1H3,(H,19,21);1H2
InChIKeyYTDPFYYFLWIBHA-UHFFFAOYSA-N
MW364.85 g/mol
LogP2.29
Rot. Bonds6

About [2-[[3-(3-chlorophenyl)-2-sulfanylidenepropyl]carbamoyl]-4-methylphenyl]-oxoazanium hydroxide

[2-[[3-(3-chlorophenyl)-2-sulfanylidenepropyl]carbamoyl]-4-methylphenyl]-oxoazanium hydroxide (PubChem CID 158333248) has the molecular formula C17H17ClN2O3S and a molecular weight of 364.85 g/mol. Its IUPAC name is [2-[[3-(3-chlorophenyl)-2-sulfanylidenepropyl]carbamoyl]-4-methylphenyl]-oxoazanium hydroxide.

Molecular Properties

Compound Name[2-[[3-(3-chlorophenyl)-2-sulfanylidenepropyl]carbamoyl]-4-methylphenyl]-oxoazanium hydroxide
PubChem CID158333248
Molecular FormulaC17H17ClN2O3S
Molecular Weight364.85 g/mol
Exact Mass364.06
IUPAC Name[2-[[3-(3-chlorophenyl)-2-sulfanylidenepropyl]carbamoyl]-4-methylphenyl]-oxoazanium hydroxide
SMILESCc1ccc([NH+]=O)c(C(=O)NCC(=S)Cc2cccc(Cl)c2)c1.[OH-]
InChIInChI=1S/C17H15ClN2O2S.H2O/c1-11-5-6-16(20-22)15(7-11)17(21)19-10-14(23)9-12-3-2-4-13(18)8-12;/h2-8H,9-10H2,1H3,(H,19,21);1H2
InChIKeyYTDPFYYFLWIBHA-UHFFFAOYSA-N
XLogP2.29
TPSA90.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-(3-chlorophenyl)-2-sulfanylidenepropyl]carbamoyl]-4-methylphenyl]-oxoazanium hydroxide?
The IUPAC name of [2-[[3-(3-chlorophenyl)-2-sulfanylidenepropyl]carbamoyl]-4-methylphenyl]-oxoazanium hydroxide (CID 158333248) is [2-[[3-(3-chlorophenyl)-2-sulfanylidenepropyl]carbamoyl]-4-methylphenyl]-oxoazanium hydroxide.
What is the SMILES notation for [2-[[3-(3-chlorophenyl)-2-sulfanylidenepropyl]carbamoyl]-4-methylphenyl]-oxoazanium hydroxide?
The canonical SMILES for [2-[[3-(3-chlorophenyl)-2-sulfanylidenepropyl]carbamoyl]-4-methylphenyl]-oxoazanium hydroxide is Cc1ccc([NH+]=O)c(C(=O)NCC(=S)Cc2cccc(Cl)c2)c1.[OH-].
What is the InChIKey of [2-[[3-(3-chlorophenyl)-2-sulfanylidenepropyl]carbamoyl]-4-methylphenyl]-oxoazanium hydroxide?
The InChIKey is YTDPFYYFLWIBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2S.H2O/c1-11-5-6-16(20-22)15(7-11)17(21)19-10-14(23)9-12-3-2-4-13(18)8-12;/h2-8H,9-10H2,1H3,(H,19,21);1H2.
What are the key properties of [2-[[3-(3-chlorophenyl)-2-sulfanylidenepropyl]carbamoyl]-4-methylphenyl]-oxoazanium hydroxide?
[2-[[3-(3-chlorophenyl)-2-sulfanylidenepropyl]carbamoyl]-4-methylphenyl]-oxoazanium hydroxide has a molecular weight of 364.85 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(3-chlorophenyl)-2-sulfanylidenepropyl]carbamoyl]-4-methylphenyl]-oxoazanium hydroxide is sourced from PubChem (CID 158333248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).