4,4-dimethyl-N-(3-methylsulfanylphenyl)thian-3-amine

C14H21NS2 — CID 79952102

IUPAC4,4-dimethyl-N-(3-methylsulfanylphenyl)thian-3-amine
SMILESCSc1cccc(NC2CSCCC2(C)C)c1
InChIInChI=1S/C14H21NS2/c1-14(2)7-8-17-10-13(14)15-11-5-4-6-12(9-11)16-3/h4-6,9,13,15H,7-8,10H2,1-3H3
InChIKeyXVCBNHSJUZTVKG-UHFFFAOYSA-N
MW267.46 g/mol
LogP4.35
Rot. Bonds3

About 4,4-dimethyl-N-(3-methylsulfanylphenyl)thian-3-amine

4,4-dimethyl-N-(3-methylsulfanylphenyl)thian-3-amine (PubChem CID 79952102) has the molecular formula C14H21NS2 and a molecular weight of 267.46 g/mol. Its IUPAC name is 4,4-dimethyl-N-(3-methylsulfanylphenyl)thian-3-amine.

Molecular Properties

Compound Name4,4-dimethyl-N-(3-methylsulfanylphenyl)thian-3-amine
PubChem CID79952102
Molecular FormulaC14H21NS2
Molecular Weight267.46 g/mol
Exact Mass267.11
IUPAC Name4,4-dimethyl-N-(3-methylsulfanylphenyl)thian-3-amine
SMILESCSc1cccc(NC2CSCCC2(C)C)c1
InChIInChI=1S/C14H21NS2/c1-14(2)7-8-17-10-13(14)15-11-5-4-6-12(9-11)16-3/h4-6,9,13,15H,7-8,10H2,1-3H3
InChIKeyXVCBNHSJUZTVKG-UHFFFAOYSA-N
XLogP4.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.46
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[(4,4-dimethylthian-3-yl)amino]phenyl]acetamide
CID 79951402
3-[(4,4-dimethylthian-3-yl)amino]benzamide
CID 79952112
4,4-dimethyl-N-naphthalen-2-ylthian-3-amine
CID 79951922
2-[3-[(4,4-dimethylthian-3-yl)amino]phenoxy]acetamide
CID 79947927
4,4-dimethyl-N-[4-(trifluoromethylsulfanyl)phenyl]thian-3-amine
CID 79948259
4,4-dimethyl-N-[4-(trifluoromethyl)phenyl]thian-3-amine
CID 79952289
2,2-dimethyl-N-(3-methylsulfanylphenyl)-1,3-dioxan-5-amine
CID 106657980
N-(4,4-dimethylthian-3-yl)-2-methyl-1,3-benzothiazol-6-amine
CID 79948338
4,4-dimethyl-N-(4-methylsulfonylphenyl)thian-3-amine
CID 79951504
N-(3-ethoxy-4-methoxyphenyl)-4,4-dimethylthian-3-amine
CID 79948684
N-(2,6-dichloro-4-fluorophenyl)-4,4-dimethylthian-3-amine
CID 83076961
2-chloro-5-[(4,4-dimethylthian-3-yl)amino]-N,N-dimethylbenzamide
CID 79954819

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-N-(3-methylsulfanylphenyl)thian-3-amine?
The IUPAC name of 4,4-dimethyl-N-(3-methylsulfanylphenyl)thian-3-amine (CID 79952102) is 4,4-dimethyl-N-(3-methylsulfanylphenyl)thian-3-amine.
What is the SMILES notation for 4,4-dimethyl-N-(3-methylsulfanylphenyl)thian-3-amine?
The canonical SMILES for 4,4-dimethyl-N-(3-methylsulfanylphenyl)thian-3-amine is CSc1cccc(NC2CSCCC2(C)C)c1.
What is the InChIKey of 4,4-dimethyl-N-(3-methylsulfanylphenyl)thian-3-amine?
The InChIKey is XVCBNHSJUZTVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS2/c1-14(2)7-8-17-10-13(14)15-11-5-4-6-12(9-11)16-3/h4-6,9,13,15H,7-8,10H2,1-3H3.
What are the key properties of 4,4-dimethyl-N-(3-methylsulfanylphenyl)thian-3-amine?
4,4-dimethyl-N-(3-methylsulfanylphenyl)thian-3-amine has a molecular weight of 267.46 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-(3-methylsulfanylphenyl)thian-3-amine is sourced from PubChem (CID 79952102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).