methyl N-butyl-N'-(dimethylcarbamoyl)-N-[[4-(trifluoromethyl)phenyl]sulfanylcarbamoyl]carbamimidate

C17H23F3N4O3S — CID 173453272

IUPACmethyl N-butyl-N'-(dimethylcarbamoyl)-N-[[4-(trifluoromethyl)phenyl]sulfanylcarbamoyl]carbamimidate
SMILESCCCCN(C(=O)NSc1ccc(C(F)(F)F)cc1)C(=NC(=O)N(C)C)OC
InChIInChI=1S/C17H23F3N4O3S/c1-5-6-11-24(16(27-4)21-14(25)23(2)3)15(26)22-28-13-9-7-12(8-10-13)17(18,19)20/h7-10H,5-6,11H2,1-4H3,(H,22,26)
InChIKeyFCNZPZDJOMPMTK-UHFFFAOYSA-N
MW420.46 g/mol
LogP4.21
Rot. Bonds5

About methyl N-butyl-N'-(dimethylcarbamoyl)-N-[[4-(trifluoromethyl)phenyl]sulfanylcarbamoyl]carbamimidate

methyl N-butyl-N'-(dimethylcarbamoyl)-N-[[4-(trifluoromethyl)phenyl]sulfanylcarbamoyl]carbamimidate (PubChem CID 173453272) has the molecular formula C17H23F3N4O3S and a molecular weight of 420.46 g/mol. Its IUPAC name is methyl N-butyl-N'-(dimethylcarbamoyl)-N-[[4-(trifluoromethyl)phenyl]sulfanylcarbamoyl]carbamimidate.

Molecular Properties

Compound Namemethyl N-butyl-N'-(dimethylcarbamoyl)-N-[[4-(trifluoromethyl)phenyl]sulfanylcarbamoyl]carbamimidate
PubChem CID173453272
Molecular FormulaC17H23F3N4O3S
Molecular Weight420.46 g/mol
Exact Mass420.14
IUPAC Namemethyl N-butyl-N'-(dimethylcarbamoyl)-N-[[4-(trifluoromethyl)phenyl]sulfanylcarbamoyl]carbamimidate
SMILESCCCCN(C(=O)NSc1ccc(C(F)(F)F)cc1)C(=NC(=O)N(C)C)OC
InChIInChI=1S/C17H23F3N4O3S/c1-5-6-11-24(16(27-4)21-14(25)23(2)3)15(26)22-28-13-9-7-12(8-10-13)17(18,19)20/h7-10H,5-6,11H2,1-4H3,(H,22,26)
InChIKeyFCNZPZDJOMPMTK-UHFFFAOYSA-N
XLogP4.21
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl N-butyl-N'-(dimethylcarbamoyl)-N-[[4-(trifluoromethyl)phenyl]sulfanylcarbamoyl]carbamimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-butyl-N'-methyl-N-[4-(trifluoromethyl)phenyl]oxamide
CID 108528580
methyl 4-[N-methyl-4-(trifluoromethyl)anilino]butanoate
CID 62650602
N-[6-[butyl(methyl)amino]-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 113015372
1-butyl-1,2-dimethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111160009
N,N-didecyl-4-(trifluoromethyl)benzamide
CID 532962
2-[butyl(methyl)amino]-6-methyl-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109333587
methyl N-(dibutylcarbamoyl)-N-[(3,4-dichlorophenyl)sulfanylcarbamoyl]carbamimidate
CID 21442054
1-heptylsulfanyl-4-(trifluoromethyl)benzene
CID 167002826
S-butyl 4-(trifluoromethyl)benzenecarbothioate
CID 122382217
methyl 3-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzoate
CID 134630678
2-(butylamino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 108993089
1-[[3-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]sulfanylurea
CID 167215326

Frequently Asked Questions

What is the IUPAC name of methyl N-butyl-N'-(dimethylcarbamoyl)-N-[[4-(trifluoromethyl)phenyl]sulfanylcarbamoyl]carbamimidate?
The IUPAC name of methyl N-butyl-N'-(dimethylcarbamoyl)-N-[[4-(trifluoromethyl)phenyl]sulfanylcarbamoyl]carbamimidate (CID 173453272) is methyl N-butyl-N'-(dimethylcarbamoyl)-N-[[4-(trifluoromethyl)phenyl]sulfanylcarbamoyl]carbamimidate.
What is the SMILES notation for methyl N-butyl-N'-(dimethylcarbamoyl)-N-[[4-(trifluoromethyl)phenyl]sulfanylcarbamoyl]carbamimidate?
The canonical SMILES for methyl N-butyl-N'-(dimethylcarbamoyl)-N-[[4-(trifluoromethyl)phenyl]sulfanylcarbamoyl]carbamimidate is CCCCN(C(=O)NSc1ccc(C(F)(F)F)cc1)C(=NC(=O)N(C)C)OC.
What is the InChIKey of methyl N-butyl-N'-(dimethylcarbamoyl)-N-[[4-(trifluoromethyl)phenyl]sulfanylcarbamoyl]carbamimidate?
The InChIKey is FCNZPZDJOMPMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O3S/c1-5-6-11-24(16(27-4)21-14(25)23(2)3)15(26)22-28-13-9-7-12(8-10-13)17(18,19)20/h7-10H,5-6,11H2,1-4H3,(H,22,26).
What are the key properties of methyl N-butyl-N'-(dimethylcarbamoyl)-N-[[4-(trifluoromethyl)phenyl]sulfanylcarbamoyl]carbamimidate?
methyl N-butyl-N'-(dimethylcarbamoyl)-N-[[4-(trifluoromethyl)phenyl]sulfanylcarbamoyl]carbamimidate has a molecular weight of 420.46 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-butyl-N'-(dimethylcarbamoyl)-N-[[4-(trifluoromethyl)phenyl]sulfanylcarbamoyl]carbamimidate is sourced from PubChem (CID 173453272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).