3-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridazine-4-carbothioamide

C12H18N4S2 — CID 107455172

IUPAC3-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridazine-4-carbothioamide
SMILESCC1(C)CCN(c2nnccc2C(N)=S)CCS1
InChIInChI=1S/C12H18N4S2/c1-12(2)4-6-16(7-8-18-12)11-9(10(13)17)3-5-14-15-11/h3,5H,4,6-8H2,1-2H3,(H2,13,17)
InChIKeyIJXNPXPUBFQXFW-UHFFFAOYSA-N
MW282.44 g/mol
LogP1.83
Rot. Bonds2

About 3-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridazine-4-carbothioamide

3-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridazine-4-carbothioamide (PubChem CID 107455172) has the molecular formula C12H18N4S2 and a molecular weight of 282.44 g/mol. Its IUPAC name is 3-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridazine-4-carbothioamide
PubChem CID107455172
Molecular FormulaC12H18N4S2
Molecular Weight282.44 g/mol
Exact Mass282.10
IUPAC Name3-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridazine-4-carbothioamide
SMILESCC1(C)CCN(c2nnccc2C(N)=S)CCS1
InChIInChI=1S/C12H18N4S2/c1-12(2)4-6-16(7-8-18-12)11-9(10(13)17)3-5-14-15-11/h3,5H,4,6-8H2,1-2H3,(H2,13,17)
InChIKeyIJXNPXPUBFQXFW-UHFFFAOYSA-N
XLogP1.83
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.44
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridazine-4-carbothioamide?
The IUPAC name of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridazine-4-carbothioamide (CID 107455172) is 3-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridazine-4-carbothioamide.
What is the SMILES notation for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridazine-4-carbothioamide?
The canonical SMILES for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridazine-4-carbothioamide is CC1(C)CCN(c2nnccc2C(N)=S)CCS1.
What is the InChIKey of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridazine-4-carbothioamide?
The InChIKey is IJXNPXPUBFQXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S2/c1-12(2)4-6-16(7-8-18-12)11-9(10(13)17)3-5-14-15-11/h3,5H,4,6-8H2,1-2H3,(H2,13,17).
What are the key properties of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridazine-4-carbothioamide?
3-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridazine-4-carbothioamide has a molecular weight of 282.44 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridazine-4-carbothioamide is sourced from PubChem (CID 107455172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).