2-chloro-5-[(4,4-dimethylthian-3-yl)amino]-N,N-dimethylbenzamide

C16H23ClN2OS — CID 79954819

IUPAC2-chloro-5-[(4,4-dimethylthian-3-yl)amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cc(NC2CSCCC2(C)C)ccc1Cl
InChIInChI=1S/C16H23ClN2OS/c1-16(2)7-8-21-10-14(16)18-11-5-6-13(17)12(9-11)15(20)19(3)4/h5-6,9,14,18H,7-8,10H2,1-4H3
InChIKeyHRIOQYPISFFUET-UHFFFAOYSA-N
MW326.89 g/mol
LogP3.99
Rot. Bonds3

About 2-chloro-5-[(4,4-dimethylthian-3-yl)amino]-N,N-dimethylbenzamide

2-chloro-5-[(4,4-dimethylthian-3-yl)amino]-N,N-dimethylbenzamide (PubChem CID 79954819) has the molecular formula C16H23ClN2OS and a molecular weight of 326.89 g/mol. Its IUPAC name is 2-chloro-5-[(4,4-dimethylthian-3-yl)amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-chloro-5-[(4,4-dimethylthian-3-yl)amino]-N,N-dimethylbenzamide
PubChem CID79954819
Molecular FormulaC16H23ClN2OS
Molecular Weight326.89 g/mol
Exact Mass326.12
IUPAC Name2-chloro-5-[(4,4-dimethylthian-3-yl)amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cc(NC2CSCCC2(C)C)ccc1Cl
InChIInChI=1S/C16H23ClN2OS/c1-16(2)7-8-21-10-14(16)18-11-5-6-13(17)12(9-11)15(20)19(3)4/h5-6,9,14,18H,7-8,10H2,1-4H3
InChIKeyHRIOQYPISFFUET-UHFFFAOYSA-N
XLogP3.99
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.89
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N,N-dimethyl-5-(thiolan-3-ylmethylamino)benzamide
CID 107131586
3-[(4,4-dimethylthian-3-yl)amino]benzamide
CID 79952112
2-chloro-N,N-dimethyl-5-[(2-methylthian-3-yl)amino]benzamide
CID 79957292
4,4-dimethyl-N-naphthalen-2-ylthian-3-amine
CID 79951922
2-chloro-5-[(2,2-dimethylcyclopentyl)amino]benzoic acid
CID 79859610
2-chloro-5-[(2,6-dimethylcyclohexyl)amino]-N,N-dimethylbenzamide
CID 43709780
2-chloro-N,N-dimethyl-5-[(2-methylcyclopentyl)amino]benzamide
CID 65044373
5-[(3-aminocyclopentyl)amino]-2-chloro-N,N-dimethylbenzamide
CID 79461229
2-chloro-N,N-dimethyl-5-(oxolan-3-ylamino)benzamide
CID 63335405
6-[(4,4-dimethylthian-3-yl)amino]-4H-1,4-benzoxazin-3-one
CID 79952207
N-(2,6-dichloro-4-fluorophenyl)-4,4-dimethylthian-3-amine
CID 83076961
4,4-dimethyl-N-[4-(trifluoromethyl)phenyl]thian-3-amine
CID 79952289

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(4,4-dimethylthian-3-yl)amino]-N,N-dimethylbenzamide?
The IUPAC name of 2-chloro-5-[(4,4-dimethylthian-3-yl)amino]-N,N-dimethylbenzamide (CID 79954819) is 2-chloro-5-[(4,4-dimethylthian-3-yl)amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-chloro-5-[(4,4-dimethylthian-3-yl)amino]-N,N-dimethylbenzamide?
The canonical SMILES for 2-chloro-5-[(4,4-dimethylthian-3-yl)amino]-N,N-dimethylbenzamide is CN(C)C(=O)c1cc(NC2CSCCC2(C)C)ccc1Cl.
What is the InChIKey of 2-chloro-5-[(4,4-dimethylthian-3-yl)amino]-N,N-dimethylbenzamide?
The InChIKey is HRIOQYPISFFUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2OS/c1-16(2)7-8-21-10-14(16)18-11-5-6-13(17)12(9-11)15(20)19(3)4/h5-6,9,14,18H,7-8,10H2,1-4H3.
What are the key properties of 2-chloro-5-[(4,4-dimethylthian-3-yl)amino]-N,N-dimethylbenzamide?
2-chloro-5-[(4,4-dimethylthian-3-yl)amino]-N,N-dimethylbenzamide has a molecular weight of 326.89 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(4,4-dimethylthian-3-yl)amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 79954819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).