3-chloro-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzenecarbothioamide

C13H15ClN2OS — CID 80721159

IUPAC3-chloro-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NC2CC3CCC2O3)c(Cl)c1
InChIInChI=1S/C13H15ClN2OS/c14-9-5-7(13(15)18)1-3-10(9)16-11-6-8-2-4-12(11)17-8/h1,3,5,8,11-12,16H,2,4,6H2,(H2,15,18)
InChIKeyVVEAHWZVAODODY-UHFFFAOYSA-N
MW282.80 g/mol
LogP2.71
Rot. Bonds3

About 3-chloro-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzenecarbothioamide

3-chloro-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzenecarbothioamide (PubChem CID 80721159) has the molecular formula C13H15ClN2OS and a molecular weight of 282.80 g/mol. Its IUPAC name is 3-chloro-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzenecarbothioamide
PubChem CID80721159
Molecular FormulaC13H15ClN2OS
Molecular Weight282.80 g/mol
Exact Mass282.06
IUPAC Name3-chloro-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NC2CC3CCC2O3)c(Cl)c1
InChIInChI=1S/C13H15ClN2OS/c14-9-5-7(13(15)18)1-3-10(9)16-11-6-8-2-4-12(11)17-8/h1,3,5,8,11-12,16H,2,4,6H2,(H2,15,18)
InChIKeyVVEAHWZVAODODY-UHFFFAOYSA-N
XLogP2.71
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 52.71
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

3-chloro-4-[(2-methylcyclohexyl)amino]benzenecarbothioamide
CID 55181997
3-chloro-4-[(1,1-dioxothian-4-yl)amino]benzenecarbothioamide
CID 63088447
4-amino-3-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80719465
4-chloro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile
CID 80601498
2-(4-carbamothioylphenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)acetamide
CID 80714915
3-amino-N-ethyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzamide
CID 83000141
3-chloro-4-[(2,2-dimethylcyclopentyl)amino]benzenecarbothioamide
CID 79878833
3,5-dichloro-6-hydrazinyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyridin-2-amine
CID 102762310
3-chloro-4-(oxolan-2-ylmethylamino)benzenecarbothioamide
CID 55182376
(4-carbamothioyl-2-chlorophenyl)urea
CID 107808654
4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-chlorobenzenecarbothioamide
CID 63518513
3-amino-4,5-dichloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80715634

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzenecarbothioamide?
The IUPAC name of 3-chloro-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzenecarbothioamide (CID 80721159) is 3-chloro-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzenecarbothioamide is NC(=S)c1ccc(NC2CC3CCC2O3)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzenecarbothioamide?
The InChIKey is VVEAHWZVAODODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2OS/c14-9-5-7(13(15)18)1-3-10(9)16-11-6-8-2-4-12(11)17-8/h1,3,5,8,11-12,16H,2,4,6H2,(H2,15,18).
What are the key properties of 3-chloro-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzenecarbothioamide?
3-chloro-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzenecarbothioamide has a molecular weight of 282.80 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzenecarbothioamide is sourced from PubChem (CID 80721159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).