4-(pyridin-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide

C19H21F3N4OS — CID 3333789

IUPAC4-(pyridin-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide
SMILESFC(F)(F)Oc1ccc(NC(=S)N2CCCN(Cc3ccncc3)CC2)cc1
InChIInChI=1S/C19H21F3N4OS/c20-19(21,22)27-17-4-2-16(3-5-17)24-18(28)26-11-1-10-25(12-13-26)14-15-6-8-23-9-7-15/h2-9H,1,10-14H2,(H,24,28)
InChIKeyYMKXACLXPCHIEZ-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.88
Rot. Bonds4

About 4-(pyridin-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide

4-(pyridin-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide (PubChem CID 3333789) has the molecular formula C19H21F3N4OS and a molecular weight of 410.47 g/mol. Its IUPAC name is 4-(pyridin-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide.

Molecular Properties

Compound Name4-(pyridin-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide
PubChem CID3333789
Molecular FormulaC19H21F3N4OS
Molecular Weight410.47 g/mol
Exact Mass410.14
IUPAC Name4-(pyridin-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide
SMILESFC(F)(F)Oc1ccc(NC(=S)N2CCCN(Cc3ccncc3)CC2)cc1
InChIInChI=1S/C19H21F3N4OS/c20-19(21,22)27-17-4-2-16(3-5-17)24-18(28)26-11-1-10-25(12-13-26)14-15-6-8-23-9-7-15/h2-9H,1,10-14H2,(H,24,28)
InChIKeyYMKXACLXPCHIEZ-UHFFFAOYSA-N
XLogP3.88
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.88
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

4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide
CID 3727973
N-(4-propan-2-ylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carbothioamide
CID 9214905
ethane;1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 90733645
(E)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 31370429
N-(4-bromo-2-chlorophenyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbothioamide
CID 3809810
N-(3-ethylphenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbothioamide
CID 23823523
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9129907
N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 4982600
4-benzhydryl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide
CID 4576253
N-naphthalen-2-yl-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide
CID 3339911
N-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 8561289
1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 8500320

Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide?
The IUPAC name of 4-(pyridin-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide (CID 3333789) is 4-(pyridin-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide.
What is the SMILES notation for 4-(pyridin-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide?
The canonical SMILES for 4-(pyridin-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide is FC(F)(F)Oc1ccc(NC(=S)N2CCCN(Cc3ccncc3)CC2)cc1.
What is the InChIKey of 4-(pyridin-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide?
The InChIKey is YMKXACLXPCHIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4OS/c20-19(21,22)27-17-4-2-16(3-5-17)24-18(28)26-11-1-10-25(12-13-26)14-15-6-8-23-9-7-15/h2-9H,1,10-14H2,(H,24,28).
What are the key properties of 4-(pyridin-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide?
4-(pyridin-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide has a molecular weight of 410.47 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide is sourced from PubChem (CID 3333789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).