phenacyl N-benzyl-N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidothioate;hydrobromide

C25H27BrN2O2S — CID 17388356

IUPACphenacyl N-benzyl-N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidothioate;hydrobromide
SMILESBr.C/N=C(\SCC(=O)c1ccccc1)N(Cc1ccccc1)Cc1ccc(OC)cc1
InChIInChI=1S/C25H26N2O2S.BrH/c1-26-25(30-19-24(28)22-11-7-4-8-12-22)27(17-20-9-5-3-6-10-20)18-21-13-15-23(29-2)16-14-21;/h3-16H,17-19H2,1-2H3;1H/b26-25-;
InChIKeyKTNFBRFECKHHAM-OQKDUQJOSA-N
MW499.47 g/mol
LogP5.88
Rot. Bonds8

About phenacyl N-benzyl-N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidothioate;hydrobromide

phenacyl N-benzyl-N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidothioate;hydrobromide (PubChem CID 17388356) has the molecular formula C25H27BrN2O2S and a molecular weight of 499.47 g/mol. Its IUPAC name is phenacyl N-benzyl-N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidothioate;hydrobromide.

Molecular Properties

Compound Namephenacyl N-benzyl-N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidothioate;hydrobromide
PubChem CID17388356
Molecular FormulaC25H27BrN2O2S
Molecular Weight499.47 g/mol
Exact Mass498.10
IUPAC Namephenacyl N-benzyl-N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidothioate;hydrobromide
SMILESBr.C/N=C(\SCC(=O)c1ccccc1)N(Cc1ccccc1)Cc1ccc(OC)cc1
InChIInChI=1S/C25H26N2O2S.BrH/c1-26-25(30-19-24(28)22-11-7-4-8-12-22)27(17-20-9-5-3-6-10-20)18-21-13-15-23(29-2)16-14-21;/h3-16H,17-19H2,1-2H3;1H/b26-25-;
InChIKeyKTNFBRFECKHHAM-OQKDUQJOSA-N
XLogP5.88
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.47
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

S-phenacyl 4-methoxybenzenecarbothioate
CID 135051267
benzyl N'-(2,4-dimethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydrobromide
CID 17256304
benzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-propan-2-ylphenyl)carbamimidothioate
CID 17256361
benzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(4-phenyldiazenylphenyl)carbamimidothioate
CID 17256377
3-[benzyl-[(4-methoxyphenyl)methyl]amino]benzoic acid
CID 11725248
4-[[carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid
CID 67078697
N-benzyl-N-(2-bromoethyl)-4-methoxybenzamide
CID 80656055
methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(2-methylphenyl)carbamimidothioate
CID 17255997
benzyl-[(4-methoxyphenyl)methyl]carbamodithioic acid
CID 122204874
methyl N'-(2-benzoyl-5-chlorophenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate;hydroiodide
CID 17256118
methyl N,N-bis[(4-methoxyphenyl)methyl]-N'-[2-(trifluoromethyl)phenyl]carbamimidothioate
CID 17256049
ethyl N'-(2-ethoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]carbamimidothioate
CID 17256145

Frequently Asked Questions

What is the IUPAC name of phenacyl N-benzyl-N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidothioate;hydrobromide?
The IUPAC name of phenacyl N-benzyl-N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidothioate;hydrobromide (CID 17388356) is phenacyl N-benzyl-N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidothioate;hydrobromide.
What is the SMILES notation for phenacyl N-benzyl-N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidothioate;hydrobromide?
The canonical SMILES for phenacyl N-benzyl-N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidothioate;hydrobromide is Br.C/N=C(\SCC(=O)c1ccccc1)N(Cc1ccccc1)Cc1ccc(OC)cc1.
What is the InChIKey of phenacyl N-benzyl-N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidothioate;hydrobromide?
The InChIKey is KTNFBRFECKHHAM-OQKDUQJOSA-N. The full InChI is InChI=1S/C25H26N2O2S.BrH/c1-26-25(30-19-24(28)22-11-7-4-8-12-22)27(17-20-9-5-3-6-10-20)18-21-13-15-23(29-2)16-14-21;/h3-16H,17-19H2,1-2H3;1H/b26-25-;.
What are the key properties of phenacyl N-benzyl-N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidothioate;hydrobromide?
phenacyl N-benzyl-N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidothioate;hydrobromide has a molecular weight of 499.47 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl N-benzyl-N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidothioate;hydrobromide is sourced from PubChem (CID 17388356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).