N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanamide

C17H23F3N4O3S — CID 111267241

IUPACN-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanamide
SMILESC/N=C(\NCCC(=O)NC1CCS(=O)(=O)C1)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H23F3N4O3S/c1-21-16(23-10-12-3-2-4-13(9-12)17(18,19)20)22-7-5-15(25)24-14-6-8-28(26,27)11-14/h2-4,9,14H,5-8,10-11H2,1H3,(H,24,25)(H2,21,22,23)
InChIKeyJGCQQMIEABNHSU-UHFFFAOYSA-N
MW420.46 g/mol
LogP1.06
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanamide

N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanamide (PubChem CID 111267241) has the molecular formula C17H23F3N4O3S and a molecular weight of 420.46 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanamide
PubChem CID111267241
Molecular FormulaC17H23F3N4O3S
Molecular Weight420.46 g/mol
Exact Mass420.14
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanamide
SMILESC/N=C(\NCCC(=O)NC1CCS(=O)(=O)C1)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H23F3N4O3S/c1-21-16(23-10-12-3-2-4-13(9-12)17(18,19)20)22-7-5-15(25)24-14-6-8-28(26,27)11-14/h2-4,9,14H,5-8,10-11H2,1H3,(H,24,25)(H2,21,22,23)
InChIKeyJGCQQMIEABNHSU-UHFFFAOYSA-N
XLogP1.06
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 51.06
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-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111295288
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268366
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]propanamide
CID 111940439
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111198625
3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 39310298
3-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 111299639
N-cyclohexyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanamide
CID 60547814
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propanamide
CID 111856346
N-cyclopentyl-3-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111900894
N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111589504
N-(1,1-dioxothiolan-3-yl)-3-[(3-methylphenyl)methylamino]propanamide
CID 109019597
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]propanamide
CID 111549456

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanamide (CID 111267241) is N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanamide is C/N=C(\NCCC(=O)NC1CCS(=O)(=O)C1)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanamide?
The InChIKey is JGCQQMIEABNHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O3S/c1-21-16(23-10-12-3-2-4-13(9-12)17(18,19)20)22-7-5-15(25)24-14-6-8-28(26,27)11-14/h2-4,9,14H,5-8,10-11H2,1H3,(H,24,25)(H2,21,22,23).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanamide?
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanamide has a molecular weight of 420.46 g/mol, XLogP of 1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111267241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).