2-(azocan-1-yl)-4-chlorobenzenecarbothioamide

C14H19ClN2S — CID 63082355

IUPAC2-(azocan-1-yl)-4-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1N1CCCCCCC1
InChIInChI=1S/C14H19ClN2S/c15-11-6-7-12(14(16)18)13(10-11)17-8-4-2-1-3-5-9-17/h6-7,10H,1-5,8-9H2,(H2,16,18)
InChIKeySPCMXEYQZYPGHJ-UHFFFAOYSA-N
MW282.84 g/mol
LogP3.74
Rot. Bonds2

About 2-(azocan-1-yl)-4-chlorobenzenecarbothioamide

2-(azocan-1-yl)-4-chlorobenzenecarbothioamide (PubChem CID 63082355) has the molecular formula C14H19ClN2S and a molecular weight of 282.84 g/mol. Its IUPAC name is 2-(azocan-1-yl)-4-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(azocan-1-yl)-4-chlorobenzenecarbothioamide
PubChem CID63082355
Molecular FormulaC14H19ClN2S
Molecular Weight282.84 g/mol
Exact Mass282.10
IUPAC Name2-(azocan-1-yl)-4-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1N1CCCCCCC1
InChIInChI=1S/C14H19ClN2S/c15-11-6-7-12(14(16)18)13(10-11)17-8-4-2-1-3-5-9-17/h6-7,10H,1-5,8-9H2,(H2,16,18)
InChIKeySPCMXEYQZYPGHJ-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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Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-yl)-4-chlorobenzenecarbothioamide?
The IUPAC name of 2-(azocan-1-yl)-4-chlorobenzenecarbothioamide (CID 63082355) is 2-(azocan-1-yl)-4-chlorobenzenecarbothioamide.
What is the SMILES notation for 2-(azocan-1-yl)-4-chlorobenzenecarbothioamide?
The canonical SMILES for 2-(azocan-1-yl)-4-chlorobenzenecarbothioamide is NC(=S)c1ccc(Cl)cc1N1CCCCCCC1.
What is the InChIKey of 2-(azocan-1-yl)-4-chlorobenzenecarbothioamide?
The InChIKey is SPCMXEYQZYPGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2S/c15-11-6-7-12(14(16)18)13(10-11)17-8-4-2-1-3-5-9-17/h6-7,10H,1-5,8-9H2,(H2,16,18).
What are the key properties of 2-(azocan-1-yl)-4-chlorobenzenecarbothioamide?
2-(azocan-1-yl)-4-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)-4-chlorobenzenecarbothioamide is sourced from PubChem (CID 63082355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).