4-chloro-2-(oxan-4-ylmethylamino)benzenecarbothioamide

C13H17ClN2OS — CID 63708042

IUPAC4-chloro-2-(oxan-4-ylmethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1NCC1CCOCC1
InChIInChI=1S/C13H17ClN2OS/c14-10-1-2-11(13(15)18)12(7-10)16-8-9-3-5-17-6-4-9/h1-2,7,9,16H,3-6,8H2,(H2,15,18)
InChIKeyWRRINNYGTRGOHA-UHFFFAOYSA-N
MW284.81 g/mol
LogP2.81
Rot. Bonds4

About 4-chloro-2-(oxan-4-ylmethylamino)benzenecarbothioamide

4-chloro-2-(oxan-4-ylmethylamino)benzenecarbothioamide (PubChem CID 63708042) has the molecular formula C13H17ClN2OS and a molecular weight of 284.81 g/mol. Its IUPAC name is 4-chloro-2-(oxan-4-ylmethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-(oxan-4-ylmethylamino)benzenecarbothioamide
PubChem CID63708042
Molecular FormulaC13H17ClN2OS
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC Name4-chloro-2-(oxan-4-ylmethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1NCC1CCOCC1
InChIInChI=1S/C13H17ClN2OS/c14-10-1-2-11(13(15)18)12(7-10)16-8-9-3-5-17-6-4-9/h1-2,7,9,16H,3-6,8H2,(H2,15,18)
InChIKeyWRRINNYGTRGOHA-UHFFFAOYSA-N
XLogP2.81
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 52.81
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-fluoro-N-(oxan-4-ylmethyl)aniline
CID 62385301
4-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide
CID 63094532
3-(oxan-4-ylmethylamino)pyridine-4-carbothioamide
CID 113269693
4-chloro-2-[(2-methylcyclohexyl)methylamino]benzenecarbothioamide
CID 55225378
4-chloro-2-methyl-N-(oxan-4-ylmethyl)aniline
CID 62386096
2-(oxan-4-ylmethylamino)-5-(trifluoromethyl)benzenecarbothioamide
CID 63707888
4-chloro-2-[2-(oxolan-2-yl)ethylamino]benzenecarbothioamide
CID 63093678
5-chloro-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386853
3-(oxan-4-ylmethylamino)pyridazine-4-carbothioamide
CID 80511706
5-chloro-2-(oxan-4-ylamino)benzenecarbothioamide
CID 55080277
2,5-dichloro-N-(oxolan-3-ylmethyl)aniline
CID 43191026
4-chloro-2-(oxan-3-ylamino)benzenecarbothioamide
CID 55191266

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(oxan-4-ylmethylamino)benzenecarbothioamide?
The IUPAC name of 4-chloro-2-(oxan-4-ylmethylamino)benzenecarbothioamide (CID 63708042) is 4-chloro-2-(oxan-4-ylmethylamino)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-(oxan-4-ylmethylamino)benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-(oxan-4-ylmethylamino)benzenecarbothioamide is NC(=S)c1ccc(Cl)cc1NCC1CCOCC1.
What is the InChIKey of 4-chloro-2-(oxan-4-ylmethylamino)benzenecarbothioamide?
The InChIKey is WRRINNYGTRGOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2OS/c14-10-1-2-11(13(15)18)12(7-10)16-8-9-3-5-17-6-4-9/h1-2,7,9,16H,3-6,8H2,(H2,15,18).
What are the key properties of 4-chloro-2-(oxan-4-ylmethylamino)benzenecarbothioamide?
4-chloro-2-(oxan-4-ylmethylamino)benzenecarbothioamide has a molecular weight of 284.81 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(oxan-4-ylmethylamino)benzenecarbothioamide is sourced from PubChem (CID 63708042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).