N-(1-amino-2,2,2-trifluoroethylidene)-4-[(4-chlorophenyl)methoxy]-3-methylbenzenecarbothioamide

C17H14ClF3N2OS — CID 142185021

IUPACN-(1-amino-2,2,2-trifluoroethylidene)-4-[(4-chlorophenyl)methoxy]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(=S)/N=C(\N)C(F)(F)F)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C17H14ClF3N2OS/c1-10-8-12(15(25)23-16(22)17(19,20)21)4-7-14(10)24-9-11-2-5-13(18)6-3-11/h2-8H,9H2,1H3,(H2,22,23,25)
InChIKeyZUCDJYNJFNBMME-UHFFFAOYSA-N
MW386.83 g/mol
LogP4.82
Rot. Bonds4

About N-(1-amino-2,2,2-trifluoroethylidene)-4-[(4-chlorophenyl)methoxy]-3-methylbenzenecarbothioamide

N-(1-amino-2,2,2-trifluoroethylidene)-4-[(4-chlorophenyl)methoxy]-3-methylbenzenecarbothioamide (PubChem CID 142185021) has the molecular formula C17H14ClF3N2OS and a molecular weight of 386.83 g/mol. Its IUPAC name is N-(1-amino-2,2,2-trifluoroethylidene)-4-[(4-chlorophenyl)methoxy]-3-methylbenzenecarbothioamide.

Molecular Properties

Compound NameN-(1-amino-2,2,2-trifluoroethylidene)-4-[(4-chlorophenyl)methoxy]-3-methylbenzenecarbothioamide
PubChem CID142185021
Molecular FormulaC17H14ClF3N2OS
Molecular Weight386.83 g/mol
Exact Mass386.05
IUPAC NameN-(1-amino-2,2,2-trifluoroethylidene)-4-[(4-chlorophenyl)methoxy]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(=S)/N=C(\N)C(F)(F)F)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C17H14ClF3N2OS/c1-10-8-12(15(25)23-16(22)17(19,20)21)4-7-14(10)24-9-11-2-5-13(18)6-3-11/h2-8H,9H2,1H3,(H2,22,23,25)
InChIKeyZUCDJYNJFNBMME-UHFFFAOYSA-N
XLogP4.82
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.83
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]-(4-methylphenyl)diazene
CID 10736623
3-[(4-chlorophenyl)methoxy]-4-methylbenzoic acid
CID 45311750
methyl 4-[(4-chloro-2-methylphenoxy)methyl]benzoate
CID 28825626
4-[(4-chloro-2-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 29032942
2-[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]acetic acid
CID 82051602
potassium [4-[(4-chlorophenyl)methoxy]-3-methylphenyl]-trifluoroboranuide
CID 63676426
[4-[(4-chloro-2-methylphenoxy)methyl]phenyl]-trimethylsilane
CID 103438613
ethyl 3-[(4-chlorophenyl)methoxy]-4-methoxybenzoate
CID 91681694
4-[(4-chloro-2,6-dimethylphenoxy)methyl]benzenecarbothioamide
CID 30052725
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
3-[[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid
CID 155524951
4-[(4-chlorophenyl)methoxy]-2,3-dimethylbenzamide
CID 23219702

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2,2,2-trifluoroethylidene)-4-[(4-chlorophenyl)methoxy]-3-methylbenzenecarbothioamide?
The IUPAC name of N-(1-amino-2,2,2-trifluoroethylidene)-4-[(4-chlorophenyl)methoxy]-3-methylbenzenecarbothioamide (CID 142185021) is N-(1-amino-2,2,2-trifluoroethylidene)-4-[(4-chlorophenyl)methoxy]-3-methylbenzenecarbothioamide.
What is the SMILES notation for N-(1-amino-2,2,2-trifluoroethylidene)-4-[(4-chlorophenyl)methoxy]-3-methylbenzenecarbothioamide?
The canonical SMILES for N-(1-amino-2,2,2-trifluoroethylidene)-4-[(4-chlorophenyl)methoxy]-3-methylbenzenecarbothioamide is Cc1cc(C(=S)/N=C(\N)C(F)(F)F)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of N-(1-amino-2,2,2-trifluoroethylidene)-4-[(4-chlorophenyl)methoxy]-3-methylbenzenecarbothioamide?
The InChIKey is ZUCDJYNJFNBMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N2OS/c1-10-8-12(15(25)23-16(22)17(19,20)21)4-7-14(10)24-9-11-2-5-13(18)6-3-11/h2-8H,9H2,1H3,(H2,22,23,25).
What are the key properties of N-(1-amino-2,2,2-trifluoroethylidene)-4-[(4-chlorophenyl)methoxy]-3-methylbenzenecarbothioamide?
N-(1-amino-2,2,2-trifluoroethylidene)-4-[(4-chlorophenyl)methoxy]-3-methylbenzenecarbothioamide has a molecular weight of 386.83 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2,2,2-trifluoroethylidene)-4-[(4-chlorophenyl)methoxy]-3-methylbenzenecarbothioamide is sourced from PubChem (CID 142185021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).