4-chloro-2-[(2,2-diethyloxan-4-yl)amino]benzenecarbothioamide

C16H23ClN2OS — CID 83036686

IUPAC4-chloro-2-[(2,2-diethyloxan-4-yl)amino]benzenecarbothioamide
SMILESCCC1(CC)CC(Nc2cc(Cl)ccc2C(N)=S)CCO1
InChIInChI=1S/C16H23ClN2OS/c1-3-16(4-2)10-12(7-8-20-16)19-14-9-11(17)5-6-13(14)15(18)21/h5-6,9,12,19H,3-4,7-8,10H2,1-2H3,(H2,18,21)
InChIKeyMNBZRZYEGAUVNM-UHFFFAOYSA-N
MW326.89 g/mol
LogP4.12
Rot. Bonds5

About 4-chloro-2-[(2,2-diethyloxan-4-yl)amino]benzenecarbothioamide

4-chloro-2-[(2,2-diethyloxan-4-yl)amino]benzenecarbothioamide (PubChem CID 83036686) has the molecular formula C16H23ClN2OS and a molecular weight of 326.89 g/mol. Its IUPAC name is 4-chloro-2-[(2,2-diethyloxan-4-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-[(2,2-diethyloxan-4-yl)amino]benzenecarbothioamide
PubChem CID83036686
Molecular FormulaC16H23ClN2OS
Molecular Weight326.89 g/mol
Exact Mass326.12
IUPAC Name4-chloro-2-[(2,2-diethyloxan-4-yl)amino]benzenecarbothioamide
SMILESCCC1(CC)CC(Nc2cc(Cl)ccc2C(N)=S)CCO1
InChIInChI=1S/C16H23ClN2OS/c1-3-16(4-2)10-12(7-8-20-16)19-14-9-11(17)5-6-13(14)15(18)21/h5-6,9,12,19H,3-4,7-8,10H2,1-2H3,(H2,18,21)
InChIKeyMNBZRZYEGAUVNM-UHFFFAOYSA-N
XLogP4.12
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.89
LogP ≤ 54.12
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-[(3,3-dimethylcyclopentyl)amino]benzenecarbothioamide
CID 114546702
2-[(2,2-diethyloxan-4-yl)amino]-6-methylpyridine-3-carbothioamide
CID 83036856
2-[(2,2-diethyloxan-4-yl)amino]-6-fluorobenzenecarbothioamide
CID 83036685
3,6-dichloro-N-(2,2-diethyloxan-4-yl)pyridazin-4-amine
CID 83028580
2-chloro-4-N-(2,2-diethyloxan-4-yl)-5-methylbenzene-1,4-diamine
CID 83028148
4-chloro-2-(oxan-3-ylamino)benzenecarbothioamide
CID 55191266
4-bromo-2-N-(2,2-diethyloxan-4-yl)benzene-1,2-diamine
CID 83027025
1-N-(2,2-diethyloxan-4-yl)-4-iodobenzene-1,2-diamine
CID 83027430
4-chloro-2-[(2-methyloxolan-3-yl)amino]benzenecarbothioamide
CID 82729339
1-N-(2,2-diethyloxan-4-yl)-3,5-difluorobenzene-1,2-diamine
CID 83027186
2-[(2,2-diethyloxan-4-yl)amino]-5-methylbenzoic acid
CID 83036889
1-[2-amino-5-[(2,2-diethyloxan-4-yl)amino]phenyl]ethanone
CID 104613073

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2,2-diethyloxan-4-yl)amino]benzenecarbothioamide?
The IUPAC name of 4-chloro-2-[(2,2-diethyloxan-4-yl)amino]benzenecarbothioamide (CID 83036686) is 4-chloro-2-[(2,2-diethyloxan-4-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-[(2,2-diethyloxan-4-yl)amino]benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-[(2,2-diethyloxan-4-yl)amino]benzenecarbothioamide is CCC1(CC)CC(Nc2cc(Cl)ccc2C(N)=S)CCO1.
What is the InChIKey of 4-chloro-2-[(2,2-diethyloxan-4-yl)amino]benzenecarbothioamide?
The InChIKey is MNBZRZYEGAUVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2OS/c1-3-16(4-2)10-12(7-8-20-16)19-14-9-11(17)5-6-13(14)15(18)21/h5-6,9,12,19H,3-4,7-8,10H2,1-2H3,(H2,18,21).
What are the key properties of 4-chloro-2-[(2,2-diethyloxan-4-yl)amino]benzenecarbothioamide?
4-chloro-2-[(2,2-diethyloxan-4-yl)amino]benzenecarbothioamide has a molecular weight of 326.89 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2,2-diethyloxan-4-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 83036686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).