2-(azepan-1-yl)-5-chlorobenzenecarbothioamide

C13H17ClN2S — CID 62494679

IUPAC2-(azepan-1-yl)-5-chlorobenzenecarbothioamide
SMILESNC(=S)c1cc(Cl)ccc1N1CCCCCC1
InChIInChI=1S/C13H17ClN2S/c14-10-5-6-12(11(9-10)13(15)17)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8H2,(H2,15,17)
InChIKeyMFVMFJQVISZSOI-UHFFFAOYSA-N
MW268.81 g/mol
LogP3.35
Rot. Bonds2

About 2-(azepan-1-yl)-5-chlorobenzenecarbothioamide

2-(azepan-1-yl)-5-chlorobenzenecarbothioamide (PubChem CID 62494679) has the molecular formula C13H17ClN2S and a molecular weight of 268.81 g/mol. Its IUPAC name is 2-(azepan-1-yl)-5-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-5-chlorobenzenecarbothioamide
PubChem CID62494679
Molecular FormulaC13H17ClN2S
Molecular Weight268.81 g/mol
Exact Mass268.08
IUPAC Name2-(azepan-1-yl)-5-chlorobenzenecarbothioamide
SMILESNC(=S)c1cc(Cl)ccc1N1CCCCCC1
InChIInChI=1S/C13H17ClN2S/c14-10-5-6-12(11(9-10)13(15)17)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8H2,(H2,15,17)
InChIKeyMFVMFJQVISZSOI-UHFFFAOYSA-N
XLogP3.35
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.81
LogP ≤ 53.35
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

5-chloro-2-pyrrolidin-1-ylbenzenecarbothioamide
CID 62494678
2-(azocan-1-yl)-4-chlorobenzenecarbothioamide
CID 63082355
5-chloro-2-morpholin-4-ylbenzenecarbothioamide
CID 62492802
5-chloro-2-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide
CID 55078417
2-(azocan-1-yl)-5-fluorobenzenecarbothioamide
CID 63675049
5-chloro-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide
CID 103495712
1-(2-carbamothioyl-4-chlorophenyl)-N-methylpiperidine-4-carboxamide
CID 62493518
5-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzenecarbothioamide
CID 62890191
5-chloro-2-[2-(hydroxymethyl)azepan-1-yl]benzenecarbothioamide
CID 116634840
5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarbothioamide
CID 107455133
3-chloro-4-piperidin-1-ylbenzenecarbothioamide
CID 63087102
4-chloro-2-pyrrolidin-1-ylbenzamide
CID 175755085

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-5-chlorobenzenecarbothioamide?
The IUPAC name of 2-(azepan-1-yl)-5-chlorobenzenecarbothioamide (CID 62494679) is 2-(azepan-1-yl)-5-chlorobenzenecarbothioamide.
What is the SMILES notation for 2-(azepan-1-yl)-5-chlorobenzenecarbothioamide?
The canonical SMILES for 2-(azepan-1-yl)-5-chlorobenzenecarbothioamide is NC(=S)c1cc(Cl)ccc1N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-5-chlorobenzenecarbothioamide?
The InChIKey is MFVMFJQVISZSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2S/c14-10-5-6-12(11(9-10)13(15)17)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8H2,(H2,15,17).
What are the key properties of 2-(azepan-1-yl)-5-chlorobenzenecarbothioamide?
2-(azepan-1-yl)-5-chlorobenzenecarbothioamide has a molecular weight of 268.81 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-5-chlorobenzenecarbothioamide is sourced from PubChem (CID 62494679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).