2-(azocan-1-yl)-6-chlorobenzenecarbothioamide

C14H19ClN2S — CID 62502107

IUPAC2-(azocan-1-yl)-6-chlorobenzenecarbothioamide
SMILESNC(=S)c1c(Cl)cccc1N1CCCCCCC1
InChIInChI=1S/C14H19ClN2S/c15-11-7-6-8-12(13(11)14(16)18)17-9-4-2-1-3-5-10-17/h6-8H,1-5,9-10H2,(H2,16,18)
InChIKeyZRRRNCIIJAFEHL-UHFFFAOYSA-N
MW282.84 g/mol
LogP3.74
Rot. Bonds2

About 2-(azocan-1-yl)-6-chlorobenzenecarbothioamide

2-(azocan-1-yl)-6-chlorobenzenecarbothioamide (PubChem CID 62502107) has the molecular formula C14H19ClN2S and a molecular weight of 282.84 g/mol. Its IUPAC name is 2-(azocan-1-yl)-6-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(azocan-1-yl)-6-chlorobenzenecarbothioamide
PubChem CID62502107
Molecular FormulaC14H19ClN2S
Molecular Weight282.84 g/mol
Exact Mass282.10
IUPAC Name2-(azocan-1-yl)-6-chlorobenzenecarbothioamide
SMILESNC(=S)c1c(Cl)cccc1N1CCCCCCC1
InChIInChI=1S/C14H19ClN2S/c15-11-7-6-8-12(13(11)14(16)18)17-9-4-2-1-3-5-10-17/h6-8H,1-5,9-10H2,(H2,16,18)
InChIKeyZRRRNCIIJAFEHL-UHFFFAOYSA-N
XLogP3.74
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.84
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarbothioamide
CID 63153784
2-chloro-6-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
CID 102889111
2-chloro-6-[4-(1-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide
CID 106835977
2-chloro-6-(3-methoxypiperidin-1-yl)benzenecarbothioamide
CID 102958019
2-(azetidin-1-yl)-6-bromobenzenecarbothioamide
CID 130547148
2-chloro-6-(4-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide
CID 64695491
2-chloro-6-(2,2-dimethylmorpholin-4-yl)benzenecarbothioamide
CID 62503139
[2-(azocan-1-yl)-6-chlorophenyl]methanamine
CID 28965332
3-chloro-4-piperidin-1-ylbenzenecarbothioamide
CID 63087102
2-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)benzenecarbothioamide
CID 63620167
2-chloro-6-[2-(hydroxymethyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 62495647
2-chloro-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide
CID 55079597

Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-yl)-6-chlorobenzenecarbothioamide?
The IUPAC name of 2-(azocan-1-yl)-6-chlorobenzenecarbothioamide (CID 62502107) is 2-(azocan-1-yl)-6-chlorobenzenecarbothioamide.
What is the SMILES notation for 2-(azocan-1-yl)-6-chlorobenzenecarbothioamide?
The canonical SMILES for 2-(azocan-1-yl)-6-chlorobenzenecarbothioamide is NC(=S)c1c(Cl)cccc1N1CCCCCCC1.
What is the InChIKey of 2-(azocan-1-yl)-6-chlorobenzenecarbothioamide?
The InChIKey is ZRRRNCIIJAFEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2S/c15-11-7-6-8-12(13(11)14(16)18)17-9-4-2-1-3-5-10-17/h6-8H,1-5,9-10H2,(H2,16,18).
What are the key properties of 2-(azocan-1-yl)-6-chlorobenzenecarbothioamide?
2-(azocan-1-yl)-6-chlorobenzenecarbothioamide has a molecular weight of 282.84 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-yl)-6-chlorobenzenecarbothioamide is sourced from PubChem (CID 62502107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).