methanethioamide;2-propan-2-yl-N-[(Z)-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]aniline

C26H25F3N6S — CID 157465477

IUPACmethanethioamide;2-propan-2-yl-N-[(Z)-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]aniline
SMILESCC(C)c1ccccc1N/N=C\c1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1.NC=S
InChIInChI=1S/C25H22F3N5.CH3NS/c1-17(2)22-5-3-4-6-23(22)31-30-15-18-7-9-19(10-8-18)24-29-16-33(32-24)21-13-11-20(12-14-21)25(26,27)28;2-1-3/h3-17,31H,1-2H3;1H,(H2,2,3)/b30-15-;
InChIKeyBUKPZQRRHYAETE-QGCFYLBGSA-N
MW510.59 g/mol
LogP6.42
Rot. Bonds6

About methanethioamide;2-propan-2-yl-N-[(Z)-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]aniline

methanethioamide;2-propan-2-yl-N-[(Z)-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]aniline (PubChem CID 157465477) has the molecular formula C26H25F3N6S and a molecular weight of 510.59 g/mol. Its IUPAC name is methanethioamide;2-propan-2-yl-N-[(Z)-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]aniline.

Molecular Properties

Compound Namemethanethioamide;2-propan-2-yl-N-[(Z)-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]aniline
PubChem CID157465477
Molecular FormulaC26H25F3N6S
Molecular Weight510.59 g/mol
Exact Mass510.18
IUPAC Namemethanethioamide;2-propan-2-yl-N-[(Z)-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]aniline
SMILESCC(C)c1ccccc1N/N=C\c1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1.NC=S
InChIInChI=1S/C25H22F3N5.CH3NS/c1-17(2)22-5-3-4-6-23(22)31-30-15-18-7-9-19(10-8-18)24-29-16-33(32-24)21-13-11-20(12-14-21)25(26,27)28;2-1-3/h3-17,31H,1-2H3;1H,(H2,2,3)/b30-15-;
InChIKeyBUKPZQRRHYAETE-QGCFYLBGSA-N
XLogP6.42
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-propan-2-yl-N-[(Z)-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]aniline
CID 157465478
3-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 118614458
4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline
CID 89373120
1-(5-fluoro-2-propan-2-ylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 123636131
ethane;N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]hydroxylamine
CID 144985108
2-methyl-5-[4-[(E)-[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenyl]-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 162752984
1-[4-oxo-3-[2-propan-2-yl-5-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 172936506
1-(1-phenylethyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 88590383
1-(2-tert-butylphenyl)-3-[(Z)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 154043286
1-[(2-propan-2-ylphenyl)carbamothioyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 71488153
3-[4-(2-azidoethenyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 150257665
2-(trifluoromethyl)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 3511340

Frequently Asked Questions

What is the IUPAC name of methanethioamide;2-propan-2-yl-N-[(Z)-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]aniline?
The IUPAC name of methanethioamide;2-propan-2-yl-N-[(Z)-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]aniline (CID 157465477) is methanethioamide;2-propan-2-yl-N-[(Z)-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]aniline.
What is the SMILES notation for methanethioamide;2-propan-2-yl-N-[(Z)-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]aniline?
The canonical SMILES for methanethioamide;2-propan-2-yl-N-[(Z)-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]aniline is CC(C)c1ccccc1N/N=C\c1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1.NC=S.
What is the InChIKey of methanethioamide;2-propan-2-yl-N-[(Z)-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]aniline?
The InChIKey is BUKPZQRRHYAETE-QGCFYLBGSA-N. The full InChI is InChI=1S/C25H22F3N5.CH3NS/c1-17(2)22-5-3-4-6-23(22)31-30-15-18-7-9-19(10-8-18)24-29-16-33(32-24)21-13-11-20(12-14-21)25(26,27)28;2-1-3/h3-17,31H,1-2H3;1H,(H2,2,3)/b30-15-;.
What are the key properties of methanethioamide;2-propan-2-yl-N-[(Z)-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]aniline?
methanethioamide;2-propan-2-yl-N-[(Z)-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]aniline has a molecular weight of 510.59 g/mol, XLogP of 6.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanethioamide;2-propan-2-yl-N-[(Z)-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]aniline is sourced from PubChem (CID 157465477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).