N-[4-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide

C16H24N4O3S — CID 111143216

IUPACN-[4-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
SMILESC/N=C(\NCCc1ccc(NC(C)=O)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H24N4O3S/c1-12(21)19-14-5-3-13(4-6-14)7-9-18-16(17-2)20-15-8-10-24(22,23)11-15/h3-6,15H,7-11H2,1-2H3,(H,19,21)(H2,17,18,20)
InChIKeyGSPAKERXXINKHV-UHFFFAOYSA-N
MW352.46 g/mol
LogP0.54
Rot. Bonds5

About N-[4-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide

N-[4-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide (PubChem CID 111143216) has the molecular formula C16H24N4O3S and a molecular weight of 352.46 g/mol. Its IUPAC name is N-[4-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
PubChem CID111143216
Molecular FormulaC16H24N4O3S
Molecular Weight352.46 g/mol
Exact Mass352.16
IUPAC NameN-[4-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
SMILESC/N=C(\NCCc1ccc(NC(C)=O)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H24N4O3S/c1-12(21)19-14-5-3-13(4-6-14)7-9-18-16(17-2)20-15-8-10-24(22,23)11-15/h3-6,15H,7-11H2,1-2H3,(H,19,21)(H2,17,18,20)
InChIKeyGSPAKERXXINKHV-UHFFFAOYSA-N
XLogP0.54
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 50.54
H-Bond Donors ≤ 53
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

1-(1,1-dioxothiolan-3-yl)-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine
CID 111780853
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111792353
1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111142081
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide
CID 111835124
N-[4-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 111141599
1-(1,1-dioxothiolan-3-yl)-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine
CID 111142075
N-[4-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111316338
3-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111772397
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111295288
N-[4-[2-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 110985917
1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111827697
2-chloro-N-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111141285

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide (CID 111143216) is N-[4-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide is C/N=C(\NCCc1ccc(NC(C)=O)cc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-[4-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide?
The InChIKey is GSPAKERXXINKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3S/c1-12(21)19-14-5-3-13(4-6-14)7-9-18-16(17-2)20-15-8-10-24(22,23)11-15/h3-6,15H,7-11H2,1-2H3,(H,19,21)(H2,17,18,20).
What are the key properties of N-[4-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide?
N-[4-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide has a molecular weight of 352.46 g/mol, XLogP of 0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide is sourced from PubChem (CID 111143216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).