N-(3-chloro-2-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

C19H19ClF3N3S — CID 19654969

IUPACN-(3-chloro-2-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESCc1c(Cl)cccc1NC(=S)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H19ClF3N3S/c1-13-16(20)6-3-7-17(13)24-18(27)26-10-8-25(9-11-26)15-5-2-4-14(12-15)19(21,22)23/h2-7,12H,8-11H2,1H3,(H,24,27)
InChIKeyOVAXXBWLEWVFAM-UHFFFAOYSA-N
MW413.90 g/mol
LogP5.19
Rot. Bonds2

About N-(3-chloro-2-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

N-(3-chloro-2-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 19654969) has the molecular formula C19H19ClF3N3S and a molecular weight of 413.90 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
PubChem CID19654969
Molecular FormulaC19H19ClF3N3S
Molecular Weight413.90 g/mol
Exact Mass413.09
IUPAC NameN-(3-chloro-2-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESCc1c(Cl)cccc1NC(=S)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H19ClF3N3S/c1-13-16(20)6-3-7-17(13)24-18(27)26-10-8-25(9-11-26)15-5-2-4-14(12-15)19(21,22)23/h2-7,12H,8-11H2,1H3,(H,24,27)
InChIKeyOVAXXBWLEWVFAM-UHFFFAOYSA-N
XLogP5.19
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.90
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 8615611
4-(3,4-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 19654664
N-(2-methoxy-5-phenylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 3856501
N-(4-ethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 17377822
4-(3-chlorophenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide
CID 854798
N-(3-chloro-2-methylphenyl)-4-(3-fluorophenyl)piperazine-1-carboxamide
CID 113113096
N-(3-chloro-2-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 19655205
N-(3-chloro-2-methylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide
CID 970715
N-(2,3-dichlorophenyl)-4-(3,4-dichlorophenyl)piperazine-1-carbothioamide
CID 19654650
N-cyclohexyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 1429129
methyl 3-chloro-6-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]amino]-1-benzothiophene-2-carboxylate
CID 19654982
N-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 1295436

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 19654969) is N-(3-chloro-2-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is Cc1c(Cl)cccc1NC(=S)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is OVAXXBWLEWVFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N3S/c1-13-16(20)6-3-7-17(13)24-18(27)26-10-8-25(9-11-26)15-5-2-4-14(12-15)19(21,22)23/h2-7,12H,8-11H2,1H3,(H,24,27).
What are the key properties of N-(3-chloro-2-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
N-(3-chloro-2-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 413.90 g/mol, XLogP of 5.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19654969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).