4-tert-butyl-6-(2,2-dimethylpentan-3-ylsulfanyl)-7-methylcyclohepta-1,2,4,6-tetraen-1-amine

C19H31NS — CID 176538192

IUPAC4-tert-butyl-6-(2,2-dimethylpentan-3-ylsulfanyl)-7-methylcyclohepta-1,2,4,6-tetraen-1-amine
SMILESCCC(SC1=C(C)C(N)=C=CC(C(C)(C)C)=C1)C(C)(C)C
InChIInChI=1S/C19H31NS/c1-9-17(19(6,7)8)21-16-12-14(18(3,4)5)10-11-15(20)13(16)2/h10,12,17H,9,20H2,1-8H3
InChIKeyREDZDBULFVTFMH-UHFFFAOYSA-N
MW305.53 g/mol
LogP5.80
Rot. Bonds3

About 4-tert-butyl-6-(2,2-dimethylpentan-3-ylsulfanyl)-7-methylcyclohepta-1,2,4,6-tetraen-1-amine

4-tert-butyl-6-(2,2-dimethylpentan-3-ylsulfanyl)-7-methylcyclohepta-1,2,4,6-tetraen-1-amine (PubChem CID 176538192) has the molecular formula C19H31NS and a molecular weight of 305.53 g/mol. Its IUPAC name is 4-tert-butyl-6-(2,2-dimethylpentan-3-ylsulfanyl)-7-methylcyclohepta-1,2,4,6-tetraen-1-amine.

Molecular Properties

Compound Name4-tert-butyl-6-(2,2-dimethylpentan-3-ylsulfanyl)-7-methylcyclohepta-1,2,4,6-tetraen-1-amine
PubChem CID176538192
Molecular FormulaC19H31NS
Molecular Weight305.53 g/mol
Exact Mass305.22
IUPAC Name4-tert-butyl-6-(2,2-dimethylpentan-3-ylsulfanyl)-7-methylcyclohepta-1,2,4,6-tetraen-1-amine
SMILESCCC(SC1=C(C)C(N)=C=CC(C(C)(C)C)=C1)C(C)(C)C
InChIInChI=1S/C19H31NS/c1-9-17(19(6,7)8)21-16-12-14(18(3,4)5)10-11-15(20)13(16)2/h10,12,17H,9,20H2,1-8H3
InChIKeyREDZDBULFVTFMH-UHFFFAOYSA-N
XLogP5.80
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.53
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-(2,2-dimethylpentan-3-ylsulfanyl)-7-methylcyclohepta-1,2,4,6-tetraen-1-amine?
The IUPAC name of 4-tert-butyl-6-(2,2-dimethylpentan-3-ylsulfanyl)-7-methylcyclohepta-1,2,4,6-tetraen-1-amine (CID 176538192) is 4-tert-butyl-6-(2,2-dimethylpentan-3-ylsulfanyl)-7-methylcyclohepta-1,2,4,6-tetraen-1-amine.
What is the SMILES notation for 4-tert-butyl-6-(2,2-dimethylpentan-3-ylsulfanyl)-7-methylcyclohepta-1,2,4,6-tetraen-1-amine?
The canonical SMILES for 4-tert-butyl-6-(2,2-dimethylpentan-3-ylsulfanyl)-7-methylcyclohepta-1,2,4,6-tetraen-1-amine is CCC(SC1=C(C)C(N)=C=CC(C(C)(C)C)=C1)C(C)(C)C.
What is the InChIKey of 4-tert-butyl-6-(2,2-dimethylpentan-3-ylsulfanyl)-7-methylcyclohepta-1,2,4,6-tetraen-1-amine?
The InChIKey is REDZDBULFVTFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NS/c1-9-17(19(6,7)8)21-16-12-14(18(3,4)5)10-11-15(20)13(16)2/h10,12,17H,9,20H2,1-8H3.
What are the key properties of 4-tert-butyl-6-(2,2-dimethylpentan-3-ylsulfanyl)-7-methylcyclohepta-1,2,4,6-tetraen-1-amine?
4-tert-butyl-6-(2,2-dimethylpentan-3-ylsulfanyl)-7-methylcyclohepta-1,2,4,6-tetraen-1-amine has a molecular weight of 305.53 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-(2,2-dimethylpentan-3-ylsulfanyl)-7-methylcyclohepta-1,2,4,6-tetraen-1-amine is sourced from PubChem (CID 176538192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).