4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbothioamide

C14H20N4OS — CID 63881119

IUPAC4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbothioamide
SMILESCC(=O)N1CCCN(Cc2ccnc(C(N)=S)c2)CC1
InChIInChI=1S/C14H20N4OS/c1-11(19)18-6-2-5-17(7-8-18)10-12-3-4-16-13(9-12)14(15)20/h3-4,9H,2,5-8,10H2,1H3,(H2,15,20)
InChIKeyPVBFBHNIBSPMRA-UHFFFAOYSA-N
MW292.41 g/mol
LogP0.77
Rot. Bonds3

About 4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbothioamide

4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbothioamide (PubChem CID 63881119) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is 4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbothioamide
PubChem CID63881119
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbothioamide
SMILESCC(=O)N1CCCN(Cc2ccnc(C(N)=S)c2)CC1
InChIInChI=1S/C14H20N4OS/c1-11(19)18-6-2-5-17(7-8-18)10-12-3-4-16-13(9-12)14(15)20/h3-4,9H,2,5-8,10H2,1H3,(H2,15,20)
InChIKeyPVBFBHNIBSPMRA-UHFFFAOYSA-N
XLogP0.77
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 50.77
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-[4-[[2-(methylamino)-4-pyridinyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 62463955
4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbonitrile
CID 63885773
4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]pyridine-2-carbothioamide
CID 63883270
1-[4-[[2-(ethylamino)-4-pyridinyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 62464134
4-(4-acetylpiperazin-1-yl)pyridine-2-carbothioamide
CID 55154931
1-[4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 55004248
4-[(4-ethyl-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide
CID 63882107
4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide
CID 63881918
tert-butyl 4-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933512
1-[4-[(3-amino-4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 55004147
4-[(4-acetyl-1,4-diazepan-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481866
4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]pyridine-2-carbothioamide
CID 63882888

Frequently Asked Questions

What is the IUPAC name of 4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbothioamide?
The IUPAC name of 4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbothioamide (CID 63881119) is 4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbothioamide?
The canonical SMILES for 4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbothioamide is CC(=O)N1CCCN(Cc2ccnc(C(N)=S)c2)CC1.
What is the InChIKey of 4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbothioamide?
The InChIKey is PVBFBHNIBSPMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-11(19)18-6-2-5-17(7-8-18)10-12-3-4-16-13(9-12)14(15)20/h3-4,9H,2,5-8,10H2,1H3,(H2,15,20).
What are the key properties of 4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbothioamide?
4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbothioamide has a molecular weight of 292.41 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 63881119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).