N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-2,3-dihydrothiophene-4-carboxamide

C20H24F3N3OS2 — CID 143868597

IUPACN-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-2,3-dihydrothiophene-4-carboxamide
SMILESO=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCCCCC1)C1=CSCC1
InChIInChI=1S/C20H24F3N3OS2/c21-20(22,23)15-6-7-17(26-9-4-2-1-3-5-10-26)16(12-15)24-19(28)25-18(27)14-8-11-29-13-14/h6-7,12-13H,1-5,8-11H2,(H2,24,25,27,28)
InChIKeyBJLHWHCBLIENTP-UHFFFAOYSA-N
MW443.56 g/mol
LogP5.31
Rot. Bonds3

About N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-2,3-dihydrothiophene-4-carboxamide

N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-2,3-dihydrothiophene-4-carboxamide (PubChem CID 143868597) has the molecular formula C20H24F3N3OS2 and a molecular weight of 443.56 g/mol. Its IUPAC name is N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-2,3-dihydrothiophene-4-carboxamide.

Molecular Properties

Compound NameN-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-2,3-dihydrothiophene-4-carboxamide
PubChem CID143868597
Molecular FormulaC20H24F3N3OS2
Molecular Weight443.56 g/mol
Exact Mass443.13
IUPAC NameN-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-2,3-dihydrothiophene-4-carboxamide
SMILESO=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCCCCC1)C1=CSCC1
InChIInChI=1S/C20H24F3N3OS2/c21-20(22,23)15-6-7-17(26-9-4-2-1-3-5-10-26)16(12-15)24-19(28)25-18(27)14-8-11-29-13-14/h6-7,12-13H,1-5,8-11H2,(H2,24,25,27,28)
InChIKeyBJLHWHCBLIENTP-UHFFFAOYSA-N
XLogP5.31
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.56
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-2,3-dihydrothiophene-4-carboxamide 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

3,4-dichloro-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17307915
3,5-diethoxy-N-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3425044
4-propoxy-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3772412
5-(3-chlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17115725
N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide
CID 851473
N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 146131067
4-bromo-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide;hydrochloride
CID 2940868
N-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 3749215
5-bromo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 1288515
2-iodo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2067749
N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 953308
5-(2-nitrophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17115728

Frequently Asked Questions

What is the IUPAC name of N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-2,3-dihydrothiophene-4-carboxamide?
The IUPAC name of N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-2,3-dihydrothiophene-4-carboxamide (CID 143868597) is N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-2,3-dihydrothiophene-4-carboxamide.
What is the SMILES notation for N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-2,3-dihydrothiophene-4-carboxamide?
The canonical SMILES for N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-2,3-dihydrothiophene-4-carboxamide is O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCCCCC1)C1=CSCC1.
What is the InChIKey of N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-2,3-dihydrothiophene-4-carboxamide?
The InChIKey is BJLHWHCBLIENTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3OS2/c21-20(22,23)15-6-7-17(26-9-4-2-1-3-5-10-26)16(12-15)24-19(28)25-18(27)14-8-11-29-13-14/h6-7,12-13H,1-5,8-11H2,(H2,24,25,27,28).
What are the key properties of N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-2,3-dihydrothiophene-4-carboxamide?
N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-2,3-dihydrothiophene-4-carboxamide has a molecular weight of 443.56 g/mol, XLogP of 5.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(azocan-1-yl)-5-(trifluoromethyl)phenyl]carbamothioyl]-2,3-dihydrothiophene-4-carboxamide is sourced from PubChem (CID 143868597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).