N,N-dimethyl-4-methylsulfanylhepta-1,5,6-trien-2-amine

C10H17NS — CID 139383038

IUPACN,N-dimethyl-4-methylsulfanylhepta-1,5,6-trien-2-amine
SMILESC=C=CC(CC(=C)N(C)C)SC
InChIInChI=1S/C10H17NS/c1-6-7-10(12-5)8-9(2)11(3)4/h7,10H,1-2,8H2,3-5H3
InChIKeyNDVUKVPADXUBRZ-UHFFFAOYSA-N
MW183.32 g/mol
LogP2.52
Rot. Bonds5

About N,N-dimethyl-4-methylsulfanylhepta-1,5,6-trien-2-amine

N,N-dimethyl-4-methylsulfanylhepta-1,5,6-trien-2-amine (PubChem CID 139383038) has the molecular formula C10H17NS and a molecular weight of 183.32 g/mol. Its IUPAC name is N,N-dimethyl-4-methylsulfanylhepta-1,5,6-trien-2-amine.

Molecular Properties

Compound NameN,N-dimethyl-4-methylsulfanylhepta-1,5,6-trien-2-amine
PubChem CID139383038
Molecular FormulaC10H17NS
Molecular Weight183.32 g/mol
Exact Mass183.11
IUPAC NameN,N-dimethyl-4-methylsulfanylhepta-1,5,6-trien-2-amine
SMILESC=C=CC(CC(=C)N(C)C)SC
InChIInChI=1S/C10H17NS/c1-6-7-10(12-5)8-9(2)11(3)4/h7,10H,1-2,8H2,3-5H3
InChIKeyNDVUKVPADXUBRZ-UHFFFAOYSA-N
XLogP2.52
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.32
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-methylsulfanylhepta-1,5,6-trien-2-amine?
The IUPAC name of N,N-dimethyl-4-methylsulfanylhepta-1,5,6-trien-2-amine (CID 139383038) is N,N-dimethyl-4-methylsulfanylhepta-1,5,6-trien-2-amine.
What is the SMILES notation for N,N-dimethyl-4-methylsulfanylhepta-1,5,6-trien-2-amine?
The canonical SMILES for N,N-dimethyl-4-methylsulfanylhepta-1,5,6-trien-2-amine is C=C=CC(CC(=C)N(C)C)SC.
What is the InChIKey of N,N-dimethyl-4-methylsulfanylhepta-1,5,6-trien-2-amine?
The InChIKey is NDVUKVPADXUBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NS/c1-6-7-10(12-5)8-9(2)11(3)4/h7,10H,1-2,8H2,3-5H3.
What are the key properties of N,N-dimethyl-4-methylsulfanylhepta-1,5,6-trien-2-amine?
N,N-dimethyl-4-methylsulfanylhepta-1,5,6-trien-2-amine has a molecular weight of 183.32 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-methylsulfanylhepta-1,5,6-trien-2-amine is sourced from PubChem (CID 139383038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).