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

C17H26N4O3S — CID 111141599

IUPACN-[4-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide
SMILESC/N=C(\NCc1ccc(NC(=O)C(C)C)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H26N4O3S/c1-12(2)16(22)20-14-6-4-13(5-7-14)10-19-17(18-3)21-15-8-9-25(23,24)11-15/h4-7,12,15H,8-11H2,1-3H3,(H,20,22)(H2,18,19,21)
InChIKeyIDDMADPHVGUQOL-UHFFFAOYSA-N
MW366.49 g/mol
LogP1.13
Rot. Bonds5

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

N-[4-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide (PubChem CID 111141599) has the molecular formula C17H26N4O3S and a molecular weight of 366.49 g/mol. Its IUPAC name is N-[4-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide
PubChem CID111141599
Molecular FormulaC17H26N4O3S
Molecular Weight366.49 g/mol
Exact Mass366.17
IUPAC NameN-[4-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide
SMILESC/N=C(\NCc1ccc(NC(=O)C(C)C)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H26N4O3S/c1-12(2)16(22)20-14-6-4-13(5-7-14)10-19-17(18-3)21-15-8-9-25(23,24)11-15/h4-7,12,15H,8-11H2,1-3H3,(H,20,22)(H2,18,19,21)
InChIKeyIDDMADPHVGUQOL-UHFFFAOYSA-N
XLogP1.13
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 51.13
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

N-[4-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111143216
1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111141742
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 111141449
1-(1,1-dioxothiolan-3-yl)-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111142703
N-butyl-4-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111141841
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111141784
N-[4-[[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111918254
N-[4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 110914567
1-(1,1-dioxothiolan-3-yl)-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine
CID 111792342
2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111140525
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111140475
1-(1,1-dioxothiolan-3-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111140210

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide (CID 111141599) is N-[4-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide is C/N=C(\NCc1ccc(NC(=O)C(C)C)cc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-[4-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide?
The InChIKey is IDDMADPHVGUQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3S/c1-12(2)16(22)20-14-6-4-13(5-7-14)10-19-17(18-3)21-15-8-9-25(23,24)11-15/h4-7,12,15H,8-11H2,1-3H3,(H,20,22)(H2,18,19,21).
What are the key properties of N-[4-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide?
N-[4-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide has a molecular weight of 366.49 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 111141599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).