4,4-dimethyl-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]imidazolidine-1-carboxamide

C13H14F3N3OS — CID 134115904

IUPAC4,4-dimethyl-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]imidazolidine-1-carboxamide
SMILESCC1(C)CN(C(=O)Nc2ccccc2C(F)(F)F)C(=S)N1
InChIInChI=1S/C13H14F3N3OS/c1-12(2)7-19(11(21)18-12)10(20)17-9-6-4-3-5-8(9)13(14,15)16/h3-6H,7H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyNXYWUOJNMHPXRB-UHFFFAOYSA-N
MW317.34 g/mol
LogP3.21
Rot. Bonds1

About 4,4-dimethyl-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]imidazolidine-1-carboxamide

4,4-dimethyl-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]imidazolidine-1-carboxamide (PubChem CID 134115904) has the molecular formula C13H14F3N3OS and a molecular weight of 317.34 g/mol. Its IUPAC name is 4,4-dimethyl-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]imidazolidine-1-carboxamide.

Molecular Properties

Compound Name4,4-dimethyl-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]imidazolidine-1-carboxamide
PubChem CID134115904
Molecular FormulaC13H14F3N3OS
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name4,4-dimethyl-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]imidazolidine-1-carboxamide
SMILESCC1(C)CN(C(=O)Nc2ccccc2C(F)(F)F)C(=S)N1
InChIInChI=1S/C13H14F3N3OS/c1-12(2)7-19(11(21)18-12)10(20)17-9-6-4-3-5-8(9)13(14,15)16/h3-6H,7H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyNXYWUOJNMHPXRB-UHFFFAOYSA-N
XLogP3.21
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4,4-dimethyl-N-naphthalen-1-yl-2-sulfanylideneimidazolidine-1-carboxamide
CID 134115980
3-methyl-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 63132643
3-amino-N-[2-(trifluoromethyl)phenyl]azetidine-1-carboxamide
CID 63767129
N,N'-bis[2-(trifluoromethyl)phenyl]oxamide
CID 3696493
(3R)-3-hydroxy-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 78931972
N-[2-(trifluoromethyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 970571
3-oxo-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 60765025
3-hydroxy-4-methyl-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 103896300
9-methyl-N-[2-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
CID 138381723
(6R)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide
CID 26182507
5-methyl-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxamide
CID 42695045
4-butyl-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 17185767

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]imidazolidine-1-carboxamide?
The IUPAC name of 4,4-dimethyl-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]imidazolidine-1-carboxamide (CID 134115904) is 4,4-dimethyl-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]imidazolidine-1-carboxamide.
What is the SMILES notation for 4,4-dimethyl-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]imidazolidine-1-carboxamide?
The canonical SMILES for 4,4-dimethyl-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]imidazolidine-1-carboxamide is CC1(C)CN(C(=O)Nc2ccccc2C(F)(F)F)C(=S)N1.
What is the InChIKey of 4,4-dimethyl-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]imidazolidine-1-carboxamide?
The InChIKey is NXYWUOJNMHPXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3OS/c1-12(2)7-19(11(21)18-12)10(20)17-9-6-4-3-5-8(9)13(14,15)16/h3-6H,7H2,1-2H3,(H,17,20)(H,18,21).
What are the key properties of 4,4-dimethyl-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]imidazolidine-1-carboxamide?
4,4-dimethyl-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]imidazolidine-1-carboxamide has a molecular weight of 317.34 g/mol, XLogP of 3.21, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]imidazolidine-1-carboxamide is sourced from PubChem (CID 134115904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).