2-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)benzenecarbothioamide

C14H18F3N3S — CID 43153682

IUPAC2-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)benzenecarbothioamide
SMILESCN1CCCN(c2ccc(C(F)(F)F)cc2C(N)=S)CC1
InChIInChI=1S/C14H18F3N3S/c1-19-5-2-6-20(8-7-19)12-4-3-10(14(15,16)17)9-11(12)13(18)21/h3-4,9H,2,5-8H2,1H3,(H2,18,21)
InChIKeyAYNDTAKJTZGDGV-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.48
Rot. Bonds2

About 2-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)benzenecarbothioamide

2-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)benzenecarbothioamide (PubChem CID 43153682) has the molecular formula C14H18F3N3S and a molecular weight of 317.38 g/mol. Its IUPAC name is 2-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)benzenecarbothioamide
PubChem CID43153682
Molecular FormulaC14H18F3N3S
Molecular Weight317.38 g/mol
Exact Mass317.12
IUPAC Name2-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)benzenecarbothioamide
SMILESCN1CCCN(c2ccc(C(F)(F)F)cc2C(N)=S)CC1
InChIInChI=1S/C14H18F3N3S/c1-19-5-2-6-20(8-7-19)12-4-3-10(14(15,16)17)9-11(12)13(18)21/h3-4,9H,2,5-8H2,1H3,(H2,18,21)
InChIKeyAYNDTAKJTZGDGV-UHFFFAOYSA-N
XLogP2.48
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)benzenecarbothioamide (CID 43153682) is 2-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 2-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 2-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)benzenecarbothioamide is CN1CCCN(c2ccc(C(F)(F)F)cc2C(N)=S)CC1.
What is the InChIKey of 2-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is AYNDTAKJTZGDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3S/c1-19-5-2-6-20(8-7-19)12-4-3-10(14(15,16)17)9-11(12)13(18)21/h3-4,9H,2,5-8H2,1H3,(H2,18,21).
What are the key properties of 2-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)benzenecarbothioamide?
2-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 317.38 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 43153682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).