(E)-3-(2,4-dichlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide

C21H18Cl2F3N3OS — CID 17115724

IUPAC(E)-3-(2,4-dichlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCC1
InChIInChI=1S/C21H18Cl2F3N3OS/c22-15-6-3-13(16(23)12-15)4-8-19(30)28-20(31)27-17-11-14(21(24,25)26)5-7-18(17)29-9-1-2-10-29/h3-8,11-12H,1-2,9-10H2,(H2,27,28,30,31)/b8-4+
InChIKeyKRHPWVISJZKLPO-XBXARRHUSA-N
MW488.36 g/mol
LogP6.14
Rot. Bonds4

About (E)-3-(2,4-dichlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide

(E)-3-(2,4-dichlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 17115724) has the molecular formula C21H18Cl2F3N3OS and a molecular weight of 488.36 g/mol. Its IUPAC name is (E)-3-(2,4-dichlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,4-dichlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide
PubChem CID17115724
Molecular FormulaC21H18Cl2F3N3OS
Molecular Weight488.36 g/mol
Exact Mass487.05
IUPAC Name(E)-3-(2,4-dichlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCC1
InChIInChI=1S/C21H18Cl2F3N3OS/c22-15-6-3-13(16(23)12-15)4-8-19(30)28-20(31)27-17-11-14(21(24,25)26)5-7-18(17)29-9-1-2-10-29/h3-8,11-12H,1-2,9-10H2,(H2,27,28,30,31)/b8-4+
InChIKeyKRHPWVISJZKLPO-XBXARRHUSA-N
XLogP6.14
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.36
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 17104886
N-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 3749215
2,4-dichloro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1397318
3,4-dichloro-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17307915
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 17117731
2,4-dichloro-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2065695
N-(3-chloro-4-piperidin-1-ylphenyl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 3449576
2-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]benzoic acid
CID 4508044
2-(4-chlorophenyl)-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide
CID 979258
5-(3-chlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17115725
(E)-3-(2,5-dimethoxyphenyl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 2444640
(E)-3-(5-bromo-2-methoxyphenyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 17274002

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide (CID 17115724) is (E)-3-(2,4-dichlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,4-dichlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,4-dichlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCC1.
What is the InChIKey of (E)-3-(2,4-dichlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is KRHPWVISJZKLPO-XBXARRHUSA-N. The full InChI is InChI=1S/C21H18Cl2F3N3OS/c22-15-6-3-13(16(23)12-15)4-8-19(30)28-20(31)27-17-11-14(21(24,25)26)5-7-18(17)29-9-1-2-10-29/h3-8,11-12H,1-2,9-10H2,(H2,27,28,30,31)/b8-4+.
What are the key properties of (E)-3-(2,4-dichlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide?
(E)-3-(2,4-dichlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 488.36 g/mol, XLogP of 6.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dichlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 17115724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).