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

C15H20N2OS — CID 104847986

IUPAC4-[(4,4-dimethylthian-3-yl)amino]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1NC1CSCCC1(C)C
InChIInChI=1S/C15H20N2OS/c1-15(2)6-7-19-10-14(15)17-12-5-4-11(9-16)8-13(12)18-3/h4-5,8,14,17H,6-7,10H2,1-3H3
InChIKeyVPKPGTXRAYPIAZ-UHFFFAOYSA-N
MW276.41 g/mol
LogP3.51
Rot. Bonds3

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

4-[(4,4-dimethylthian-3-yl)amino]-3-methoxybenzonitrile (PubChem CID 104847986) has the molecular formula C15H20N2OS and a molecular weight of 276.41 g/mol. Its IUPAC name is 4-[(4,4-dimethylthian-3-yl)amino]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(4,4-dimethylthian-3-yl)amino]-3-methoxybenzonitrile
PubChem CID104847986
Molecular FormulaC15H20N2OS
Molecular Weight276.41 g/mol
Exact Mass276.13
IUPAC Name4-[(4,4-dimethylthian-3-yl)amino]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1NC1CSCCC1(C)C
InChIInChI=1S/C15H20N2OS/c1-15(2)6-7-19-10-14(15)17-12-5-4-11(9-16)8-13(12)18-3/h4-5,8,14,17H,6-7,10H2,1-3H3
InChIKeyVPKPGTXRAYPIAZ-UHFFFAOYSA-N
XLogP3.51
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,2-dimethylcyclopentyl)amino]-3-methoxybenzonitrile
CID 104848349
3-methoxy-4-(spiro[3.5]nonan-3-ylamino)benzonitrile
CID 102952352
4-hydrazinyl-3-methoxybenzonitrile
CID 53404328
ethane;3-methoxy-4-(methylamino)benzonitrile
CID 176701430
3-methoxy-4-[(4-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]benzonitrile
CID 104849659
N-(3-ethoxy-4-methoxyphenyl)-4,4-dimethylthian-3-amine
CID 79948684
4-hydrazinyl-3-methoxybenzonitrile;hydrochloride
CID 53404327
4,4-dimethyl-N-(2-propoxyphenyl)thian-3-amine
CID 79948163
3-methoxy-4-[(4-methylcycloheptyl)amino]benzonitrile
CID 104848127
4-[(3-cyclopropylcyclohexyl)amino]-3-methoxybenzonitrile
CID 104848126
3-methoxy-4-(piperidin-3-ylamino)benzonitrile
CID 104848330
2-(4-cyano-2-methoxyanilino)cycloheptane-1-carbonitrile
CID 104848615

Frequently Asked Questions

What is the IUPAC name of 4-[(4,4-dimethylthian-3-yl)amino]-3-methoxybenzonitrile?
The IUPAC name of 4-[(4,4-dimethylthian-3-yl)amino]-3-methoxybenzonitrile (CID 104847986) is 4-[(4,4-dimethylthian-3-yl)amino]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[(4,4-dimethylthian-3-yl)amino]-3-methoxybenzonitrile?
The canonical SMILES for 4-[(4,4-dimethylthian-3-yl)amino]-3-methoxybenzonitrile is COc1cc(C#N)ccc1NC1CSCCC1(C)C.
What is the InChIKey of 4-[(4,4-dimethylthian-3-yl)amino]-3-methoxybenzonitrile?
The InChIKey is VPKPGTXRAYPIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-15(2)6-7-19-10-14(15)17-12-5-4-11(9-16)8-13(12)18-3/h4-5,8,14,17H,6-7,10H2,1-3H3.
What are the key properties of 4-[(4,4-dimethylthian-3-yl)amino]-3-methoxybenzonitrile?
4-[(4,4-dimethylthian-3-yl)amino]-3-methoxybenzonitrile has a molecular weight of 276.41 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4-dimethylthian-3-yl)amino]-3-methoxybenzonitrile is sourced from PubChem (CID 104847986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).