4-chloro-2-[2-(oxolan-2-yl)ethylamino]benzenecarbothioamide

C13H17ClN2OS — CID 63093678

IUPAC4-chloro-2-[2-(oxolan-2-yl)ethylamino]benzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1NCCC1CCCO1
InChIInChI=1S/C13H17ClN2OS/c14-9-3-4-11(13(15)18)12(8-9)16-6-5-10-2-1-7-17-10/h3-4,8,10,16H,1-2,5-7H2,(H2,15,18)
InChIKeySVUFERNSGQULFS-UHFFFAOYSA-N
MW284.81 g/mol
LogP2.96
Rot. Bonds5

About 4-chloro-2-[2-(oxolan-2-yl)ethylamino]benzenecarbothioamide

4-chloro-2-[2-(oxolan-2-yl)ethylamino]benzenecarbothioamide (PubChem CID 63093678) has the molecular formula C13H17ClN2OS and a molecular weight of 284.81 g/mol. Its IUPAC name is 4-chloro-2-[2-(oxolan-2-yl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-[2-(oxolan-2-yl)ethylamino]benzenecarbothioamide
PubChem CID63093678
Molecular FormulaC13H17ClN2OS
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC Name4-chloro-2-[2-(oxolan-2-yl)ethylamino]benzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1NCCC1CCCO1
InChIInChI=1S/C13H17ClN2OS/c14-9-3-4-11(13(15)18)12(8-9)16-6-5-10-2-1-7-17-10/h3-4,8,10,16H,1-2,5-7H2,(H2,15,18)
InChIKeySVUFERNSGQULFS-UHFFFAOYSA-N
XLogP2.96
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 52.96
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

4-chloro-2-[2-(oxolan-2-yl)ethoxy]benzenecarbothioamide
CID 113277364
4-chloro-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
CID 114515846
4-chloro-2-(oxan-4-ylmethylamino)benzenecarbothioamide
CID 63708042
4-chloro-2-(oxan-3-ylamino)benzenecarbothioamide
CID 55191266
2-[2-(oxolan-2-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79873637
4-chloro-2-[(2-methyloxolan-3-yl)amino]benzenecarbothioamide
CID 82729339
4-chloro-2-(2-piperidin-1-ylethylamino)benzenecarbothioamide
CID 63092143
4-chloro-2-fluoro-N-[2-(oxolan-2-yl)ethyl]benzamide
CID 42950494
2,6-dimethyl-4-[2-(oxolan-2-yl)ethylamino]pyridine-3-carbothioamide
CID 81054278
3-chloro-4-fluoro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 78925566
4-chloro-5-fluoro-1-N-[2-(oxolan-2-yl)ethyl]benzene-1,2-diamine
CID 66079185
3-chloro-4-(oxolan-2-ylmethylamino)benzenecarbothioamide
CID 55182376

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(oxolan-2-yl)ethylamino]benzenecarbothioamide?
The IUPAC name of 4-chloro-2-[2-(oxolan-2-yl)ethylamino]benzenecarbothioamide (CID 63093678) is 4-chloro-2-[2-(oxolan-2-yl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-[2-(oxolan-2-yl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-[2-(oxolan-2-yl)ethylamino]benzenecarbothioamide is NC(=S)c1ccc(Cl)cc1NCCC1CCCO1.
What is the InChIKey of 4-chloro-2-[2-(oxolan-2-yl)ethylamino]benzenecarbothioamide?
The InChIKey is SVUFERNSGQULFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2OS/c14-9-3-4-11(13(15)18)12(8-9)16-6-5-10-2-1-7-17-10/h3-4,8,10,16H,1-2,5-7H2,(H2,15,18).
What are the key properties of 4-chloro-2-[2-(oxolan-2-yl)ethylamino]benzenecarbothioamide?
4-chloro-2-[2-(oxolan-2-yl)ethylamino]benzenecarbothioamide has a molecular weight of 284.81 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(oxolan-2-yl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 63093678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).