3-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide

C18H25F3N4O3S — CID 111299639

IUPAC3-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESC/N=C(\NCCC(=O)NC1CCS(=O)(=O)C1)N(C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H25F3N4O3S/c1-22-17(23-9-7-16(26)24-15-8-10-29(27,28)12-15)25(2)11-13-3-5-14(6-4-13)18(19,20)21/h3-6,15H,7-12H2,1-2H3,(H,22,23)(H,24,26)
InChIKeyOCHMGGIBBOMJBZ-UHFFFAOYSA-N
MW434.48 g/mol
LogP1.41
Rot. Bonds6

About 3-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide

3-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 111299639) has the molecular formula C18H25F3N4O3S and a molecular weight of 434.48 g/mol. Its IUPAC name is 3-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name3-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID111299639
Molecular FormulaC18H25F3N4O3S
Molecular Weight434.48 g/mol
Exact Mass434.16
IUPAC Name3-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESC/N=C(\NCCC(=O)NC1CCS(=O)(=O)C1)N(C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H25F3N4O3S/c1-22-17(23-9-7-16(26)24-15-8-10-29(27,28)12-15)25(2)11-13-3-5-14(6-4-13)18(19,20)21/h3-6,15H,7-12H2,1-2H3,(H,22,23)(H,24,26)
InChIKeyOCHMGGIBBOMJBZ-UHFFFAOYSA-N
XLogP1.41
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 51.41
H-Bond Donors ≤ 52
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-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide
CID 111271435
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111295288
3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109423984
3-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 111273215
N-cyclohexyl-2-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111300052
N-butan-2-yl-3-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanamide
CID 111300243
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanamide
CID 111267241
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]propanamide
CID 111283099
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]propanamide;hydroiodide
CID 111307121
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]propanamide
CID 111289311
1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299549
3-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 110950900

Frequently Asked Questions

What is the IUPAC name of 3-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 3-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide (CID 111299639) is 3-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 3-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 3-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide is C/N=C(\NCCC(=O)NC1CCS(=O)(=O)C1)N(C)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is OCHMGGIBBOMJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O3S/c1-22-17(23-9-7-16(26)24-15-8-10-29(27,28)12-15)25(2)11-13-3-5-14(6-4-13)18(19,20)21/h3-6,15H,7-12H2,1-2H3,(H,22,23)(H,24,26).
What are the key properties of 3-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
3-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 434.48 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 111299639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).