5-chloro-2-[2-(hydroxymethyl)azepan-1-yl]benzenecarbothioamide

C14H19ClN2OS — CID 116634840

IUPAC5-chloro-2-[2-(hydroxymethyl)azepan-1-yl]benzenecarbothioamide
SMILESNC(=S)c1cc(Cl)ccc1N1CCCCCC1CO
InChIInChI=1S/C14H19ClN2OS/c15-10-5-6-13(12(8-10)14(16)19)17-7-3-1-2-4-11(17)9-18/h5-6,8,11,18H,1-4,7,9H2,(H2,16,19)
InChIKeyFZFOSAZHBSIELX-UHFFFAOYSA-N
MW298.84 g/mol
LogP2.72
Rot. Bonds3

About 5-chloro-2-[2-(hydroxymethyl)azepan-1-yl]benzenecarbothioamide

5-chloro-2-[2-(hydroxymethyl)azepan-1-yl]benzenecarbothioamide (PubChem CID 116634840) has the molecular formula C14H19ClN2OS and a molecular weight of 298.84 g/mol. Its IUPAC name is 5-chloro-2-[2-(hydroxymethyl)azepan-1-yl]benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-[2-(hydroxymethyl)azepan-1-yl]benzenecarbothioamide
PubChem CID116634840
Molecular FormulaC14H19ClN2OS
Molecular Weight298.84 g/mol
Exact Mass298.09
IUPAC Name5-chloro-2-[2-(hydroxymethyl)azepan-1-yl]benzenecarbothioamide
SMILESNC(=S)c1cc(Cl)ccc1N1CCCCCC1CO
InChIInChI=1S/C14H19ClN2OS/c15-10-5-6-13(12(8-10)14(16)19)17-7-3-1-2-4-11(17)9-18/h5-6,8,11,18H,1-4,7,9H2,(H2,16,19)
InChIKeyFZFOSAZHBSIELX-UHFFFAOYSA-N
XLogP2.72
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.84
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide
CID 62493326
2-[1-(2-carbamoyl-4-chlorophenyl)piperidin-2-yl]acetic acid
CID 62494147
2-(azepan-1-yl)-5-chlorobenzenecarbothioamide
CID 62494679
5-amino-2-[2-(hydroxymethyl)piperidin-1-yl]benzamide
CID 61407227
5-chloro-2-pyrrolidin-1-ylbenzenecarbothioamide
CID 62494678
[1-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]azepan-2-yl]methanol
CID 114853905
2-chloro-6-[2-(hydroxymethyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 62495647
2-[2-(aminomethyl)piperidin-1-yl]-4-chlorobenzamide
CID 63082965
[1-[5-chloro-2-(ethylaminomethyl)phenyl]azepan-2-yl]methanol
CID 114853911
[1-[4-[(1R)-1-aminoethyl]-2-chlorophenyl]azepan-2-yl]methanol
CID 104891529
5-chloro-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenecarbothioamide
CID 103196045
4-[2-(hydroxymethyl)azepan-1-yl]pyridine-2-carbothioamide
CID 116634846

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(hydroxymethyl)azepan-1-yl]benzenecarbothioamide?
The IUPAC name of 5-chloro-2-[2-(hydroxymethyl)azepan-1-yl]benzenecarbothioamide (CID 116634840) is 5-chloro-2-[2-(hydroxymethyl)azepan-1-yl]benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-[2-(hydroxymethyl)azepan-1-yl]benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-[2-(hydroxymethyl)azepan-1-yl]benzenecarbothioamide is NC(=S)c1cc(Cl)ccc1N1CCCCCC1CO.
What is the InChIKey of 5-chloro-2-[2-(hydroxymethyl)azepan-1-yl]benzenecarbothioamide?
The InChIKey is FZFOSAZHBSIELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2OS/c15-10-5-6-13(12(8-10)14(16)19)17-7-3-1-2-4-11(17)9-18/h5-6,8,11,18H,1-4,7,9H2,(H2,16,19).
What are the key properties of 5-chloro-2-[2-(hydroxymethyl)azepan-1-yl]benzenecarbothioamide?
5-chloro-2-[2-(hydroxymethyl)azepan-1-yl]benzenecarbothioamide has a molecular weight of 298.84 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(hydroxymethyl)azepan-1-yl]benzenecarbothioamide is sourced from PubChem (CID 116634840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).