2-methyl-6-(4-methylpentylamino)hept-6-ene-3-thione

C14H27NS — CID 146523001

IUPAC2-methyl-6-(4-methylpentylamino)hept-6-ene-3-thione
SMILESC=C(CCC(=S)C(C)C)NCCCC(C)C
InChIInChI=1S/C14H27NS/c1-11(2)7-6-10-15-13(5)8-9-14(16)12(3)4/h11-12,15H,5-10H2,1-4H3
InChIKeyLTIGKTROXBKFOL-UHFFFAOYSA-N
MW241.44 g/mol
LogP4.33
Rot. Bonds9

About 2-methyl-6-(4-methylpentylamino)hept-6-ene-3-thione

2-methyl-6-(4-methylpentylamino)hept-6-ene-3-thione (PubChem CID 146523001) has the molecular formula C14H27NS and a molecular weight of 241.44 g/mol. Its IUPAC name is 2-methyl-6-(4-methylpentylamino)hept-6-ene-3-thione.

Molecular Properties

Compound Name2-methyl-6-(4-methylpentylamino)hept-6-ene-3-thione
PubChem CID146523001
Molecular FormulaC14H27NS
Molecular Weight241.44 g/mol
Exact Mass241.19
IUPAC Name2-methyl-6-(4-methylpentylamino)hept-6-ene-3-thione
SMILESC=C(CCC(=S)C(C)C)NCCCC(C)C
InChIInChI=1S/C14H27NS/c1-11(2)7-6-10-15-13(5)8-9-14(16)12(3)4/h11-12,15H,5-10H2,1-4H3
InChIKeyLTIGKTROXBKFOL-UHFFFAOYSA-N
XLogP4.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.44
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(4-methylpentylamino)hept-6-ene-3-thione?
The IUPAC name of 2-methyl-6-(4-methylpentylamino)hept-6-ene-3-thione (CID 146523001) is 2-methyl-6-(4-methylpentylamino)hept-6-ene-3-thione.
What is the SMILES notation for 2-methyl-6-(4-methylpentylamino)hept-6-ene-3-thione?
The canonical SMILES for 2-methyl-6-(4-methylpentylamino)hept-6-ene-3-thione is C=C(CCC(=S)C(C)C)NCCCC(C)C.
What is the InChIKey of 2-methyl-6-(4-methylpentylamino)hept-6-ene-3-thione?
The InChIKey is LTIGKTROXBKFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NS/c1-11(2)7-6-10-15-13(5)8-9-14(16)12(3)4/h11-12,15H,5-10H2,1-4H3.
What are the key properties of 2-methyl-6-(4-methylpentylamino)hept-6-ene-3-thione?
2-methyl-6-(4-methylpentylamino)hept-6-ene-3-thione has a molecular weight of 241.44 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(4-methylpentylamino)hept-6-ene-3-thione is sourced from PubChem (CID 146523001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).