3-[(4,4-dimethylthian-3-yl)amino]benzamide

C14H20N2OS — CID 79952112

IUPAC3-[(4,4-dimethylthian-3-yl)amino]benzamide
SMILESCC1(C)CCSCC1Nc1cccc(C(N)=O)c1
InChIInChI=1S/C14H20N2OS/c1-14(2)6-7-18-9-12(14)16-11-5-3-4-10(8-11)13(15)17/h3-5,8,12,16H,6-7,9H2,1-2H3,(H2,15,17)
InChIKeyIDRDSNYJJKFTHQ-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.73
Rot. Bonds3

About 3-[(4,4-dimethylthian-3-yl)amino]benzamide

3-[(4,4-dimethylthian-3-yl)amino]benzamide (PubChem CID 79952112) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 3-[(4,4-dimethylthian-3-yl)amino]benzamide.

Molecular Properties

Compound Name3-[(4,4-dimethylthian-3-yl)amino]benzamide
PubChem CID79952112
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name3-[(4,4-dimethylthian-3-yl)amino]benzamide
SMILESCC1(C)CCSCC1Nc1cccc(C(N)=O)c1
InChIInChI=1S/C14H20N2OS/c1-14(2)6-7-18-9-12(14)16-11-5-3-4-10(8-11)13(15)17/h3-5,8,12,16H,6-7,9H2,1-2H3,(H2,15,17)
InChIKeyIDRDSNYJJKFTHQ-UHFFFAOYSA-N
XLogP2.73
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[(4,4-dimethylthian-3-yl)amino]phenyl]acetamide
CID 79951402
2-[3-[(4,4-dimethylthian-3-yl)amino]phenoxy]acetamide
CID 79947927
4,4-dimethyl-N-(3-methylsulfanylphenyl)thian-3-amine
CID 79952102
4,4-dimethyl-N-naphthalen-2-ylthian-3-amine
CID 79951922
ethyl 4-[(4,4-dimethylthian-3-yl)amino]benzoate
CID 79951721
4,4-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]thian-3-amine
CID 79948357
3-[(3,3-dimethylcyclopentyl)amino]benzamide
CID 80693382
2-chloro-5-[(4,4-dimethylthian-3-yl)amino]-N,N-dimethylbenzamide
CID 79954819
3-[(3-ethoxy-2-ethyl-2-methylcyclobutyl)amino]benzamide
CID 65167560
3-[(2,4,4-trimethylcyclohexyl)amino]benzamide
CID 81321097
N-(4,4-dimethylthian-3-yl)-2-methyl-1,3-benzothiazol-6-amine
CID 79948338
N-(3-ethoxy-4-methoxyphenyl)-4,4-dimethylthian-3-amine
CID 79948684

Frequently Asked Questions

What is the IUPAC name of 3-[(4,4-dimethylthian-3-yl)amino]benzamide?
The IUPAC name of 3-[(4,4-dimethylthian-3-yl)amino]benzamide (CID 79952112) is 3-[(4,4-dimethylthian-3-yl)amino]benzamide.
What is the SMILES notation for 3-[(4,4-dimethylthian-3-yl)amino]benzamide?
The canonical SMILES for 3-[(4,4-dimethylthian-3-yl)amino]benzamide is CC1(C)CCSCC1Nc1cccc(C(N)=O)c1.
What is the InChIKey of 3-[(4,4-dimethylthian-3-yl)amino]benzamide?
The InChIKey is IDRDSNYJJKFTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-14(2)6-7-18-9-12(14)16-11-5-3-4-10(8-11)13(15)17/h3-5,8,12,16H,6-7,9H2,1-2H3,(H2,15,17).
What are the key properties of 3-[(4,4-dimethylthian-3-yl)amino]benzamide?
3-[(4,4-dimethylthian-3-yl)amino]benzamide has a molecular weight of 264.39 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4-dimethylthian-3-yl)amino]benzamide is sourced from PubChem (CID 79952112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).