N-(3-methylphenyl)-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzenecarbothioamide

C18H14F3N3OS — CID 146461222

IUPACN-(3-methylphenyl)-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzenecarbothioamide
SMILESCc1cccc(NC(=S)c2ccc(Cc3noc(C(F)(F)F)n3)cc2)c1
InChIInChI=1S/C18H14F3N3OS/c1-11-3-2-4-14(9-11)22-16(26)13-7-5-12(6-8-13)10-15-23-17(25-24-15)18(19,20)21/h2-9H,10H2,1H3,(H,22,26)
InChIKeyPDHSJAIADUMUIB-UHFFFAOYSA-N
MW377.39 g/mol
LogP4.78
Rot. Bonds4

About N-(3-methylphenyl)-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzenecarbothioamide

N-(3-methylphenyl)-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzenecarbothioamide (PubChem CID 146461222) has the molecular formula C18H14F3N3OS and a molecular weight of 377.39 g/mol. Its IUPAC name is N-(3-methylphenyl)-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzenecarbothioamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzenecarbothioamide
PubChem CID146461222
Molecular FormulaC18H14F3N3OS
Molecular Weight377.39 g/mol
Exact Mass377.08
IUPAC NameN-(3-methylphenyl)-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzenecarbothioamide
SMILESCc1cccc(NC(=S)c2ccc(Cc3noc(C(F)(F)F)n3)cc2)c1
InChIInChI=1S/C18H14F3N3OS/c1-11-3-2-4-14(9-11)22-16(26)13-7-5-12(6-8-13)10-15-23-17(25-24-15)18(19,20)21/h2-9H,10H2,1H3,(H,22,26)
InChIKeyPDHSJAIADUMUIB-UHFFFAOYSA-N
XLogP4.78
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-pyridin-3-yl-3-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]urea
CID 146461156
N-(cyclopropylmethyl)-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
CID 146461232
N-[(2,4-difluorophenyl)-methyl-oxo-λ6-sulfanylidene]-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
CID 139369745
N-[(3-fluoro-4-pyridinyl)-methyl-oxo-λ6-sulfanylidene]-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
CID 139370028
methyl-oxo-phenyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane
CID 153332435
3-methyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]benzenesulfonamide
CID 155192835
3-bromo-N-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentyl]aniline
CID 166977158
N-(3-methoxyphenyl)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentanamide
CID 71558109
N-propyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 137412309
N-methyl-N-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]benzenesulfonamide
CID 156903066
1-propan-2-yl-3-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 54470353
4-[(4-hydroxyphenyl)methyl]-N-(3-methylphenyl)benzamide
CID 167167317

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzenecarbothioamide?
The IUPAC name of N-(3-methylphenyl)-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzenecarbothioamide (CID 146461222) is N-(3-methylphenyl)-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzenecarbothioamide.
What is the SMILES notation for N-(3-methylphenyl)-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzenecarbothioamide?
The canonical SMILES for N-(3-methylphenyl)-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzenecarbothioamide is Cc1cccc(NC(=S)c2ccc(Cc3noc(C(F)(F)F)n3)cc2)c1.
What is the InChIKey of N-(3-methylphenyl)-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzenecarbothioamide?
The InChIKey is PDHSJAIADUMUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3OS/c1-11-3-2-4-14(9-11)22-16(26)13-7-5-12(6-8-13)10-15-23-17(25-24-15)18(19,20)21/h2-9H,10H2,1H3,(H,22,26).
What are the key properties of N-(3-methylphenyl)-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzenecarbothioamide?
N-(3-methylphenyl)-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzenecarbothioamide has a molecular weight of 377.39 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]benzenecarbothioamide is sourced from PubChem (CID 146461222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).