N,7-dimethyl-2-propan-2-ylsulfanylcyclohepta-2,4-dien-1-amine

C12H21NS — CID 134310090

IUPACN,7-dimethyl-2-propan-2-ylsulfanylcyclohepta-2,4-dien-1-amine
SMILESCNC1C(SC(C)C)=CC=CCC1C
InChIInChI=1S/C12H21NS/c1-9(2)14-11-8-6-5-7-10(3)12(11)13-4/h5-6,8-10,12-13H,7H2,1-4H3
InChIKeyYJPMMDYOBZHYFK-UHFFFAOYSA-N
MW211.37 g/mol
LogP3.20
Rot. Bonds3

About N,7-dimethyl-2-propan-2-ylsulfanylcyclohepta-2,4-dien-1-amine

N,7-dimethyl-2-propan-2-ylsulfanylcyclohepta-2,4-dien-1-amine (PubChem CID 134310090) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is N,7-dimethyl-2-propan-2-ylsulfanylcyclohepta-2,4-dien-1-amine.

Molecular Properties

Compound NameN,7-dimethyl-2-propan-2-ylsulfanylcyclohepta-2,4-dien-1-amine
PubChem CID134310090
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC NameN,7-dimethyl-2-propan-2-ylsulfanylcyclohepta-2,4-dien-1-amine
SMILESCNC1C(SC(C)C)=CC=CCC1C
InChIInChI=1S/C12H21NS/c1-9(2)14-11-8-6-5-7-10(3)12(11)13-4/h5-6,8-10,12-13H,7H2,1-4H3
InChIKeyYJPMMDYOBZHYFK-UHFFFAOYSA-N
XLogP3.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,7-dimethyl-2-propan-2-ylsulfanylcyclohepta-2,4-dien-1-amine?
The IUPAC name of N,7-dimethyl-2-propan-2-ylsulfanylcyclohepta-2,4-dien-1-amine (CID 134310090) is N,7-dimethyl-2-propan-2-ylsulfanylcyclohepta-2,4-dien-1-amine.
What is the SMILES notation for N,7-dimethyl-2-propan-2-ylsulfanylcyclohepta-2,4-dien-1-amine?
The canonical SMILES for N,7-dimethyl-2-propan-2-ylsulfanylcyclohepta-2,4-dien-1-amine is CNC1C(SC(C)C)=CC=CCC1C.
What is the InChIKey of N,7-dimethyl-2-propan-2-ylsulfanylcyclohepta-2,4-dien-1-amine?
The InChIKey is YJPMMDYOBZHYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NS/c1-9(2)14-11-8-6-5-7-10(3)12(11)13-4/h5-6,8-10,12-13H,7H2,1-4H3.
What are the key properties of N,7-dimethyl-2-propan-2-ylsulfanylcyclohepta-2,4-dien-1-amine?
N,7-dimethyl-2-propan-2-ylsulfanylcyclohepta-2,4-dien-1-amine has a molecular weight of 211.37 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,7-dimethyl-2-propan-2-ylsulfanylcyclohepta-2,4-dien-1-amine is sourced from PubChem (CID 134310090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).