(2Z,5E,6Z)-5-ethylidene-N,7-dimethyl-4-methylidenedeca-2,6,9-trienethioamide

C15H21NS — CID 139323714

IUPAC(2Z,5E,6Z)-5-ethylidene-N,7-dimethyl-4-methylidenedeca-2,6,9-trienethioamide
SMILESC=CC/C(C)=C\C(=C/C)C(=C)/C=C\C(=S)NC
InChIInChI=1S/C15H21NS/c1-6-8-12(3)11-14(7-2)13(4)9-10-15(17)16-5/h6-7,9-11H,1,4,8H2,2-3,5H3,(H,16,17)/b10-9-,12-11-,14-7+
InChIKeyHGOGCKVYWBUFAP-DPNXGBPESA-N
MW247.41 g/mol
LogP4.11
Rot. Bonds6

About (2Z,5E,6Z)-5-ethylidene-N,7-dimethyl-4-methylidenedeca-2,6,9-trienethioamide

(2Z,5E,6Z)-5-ethylidene-N,7-dimethyl-4-methylidenedeca-2,6,9-trienethioamide (PubChem CID 139323714) has the molecular formula C15H21NS and a molecular weight of 247.41 g/mol. Its IUPAC name is (2Z,5E,6Z)-5-ethylidene-N,7-dimethyl-4-methylidenedeca-2,6,9-trienethioamide.

Molecular Properties

Compound Name(2Z,5E,6Z)-5-ethylidene-N,7-dimethyl-4-methylidenedeca-2,6,9-trienethioamide
PubChem CID139323714
Molecular FormulaC15H21NS
Molecular Weight247.41 g/mol
Exact Mass247.14
IUPAC Name(2Z,5E,6Z)-5-ethylidene-N,7-dimethyl-4-methylidenedeca-2,6,9-trienethioamide
SMILESC=CC/C(C)=C\C(=C/C)C(=C)/C=C\C(=S)NC
InChIInChI=1S/C15H21NS/c1-6-8-12(3)11-14(7-2)13(4)9-10-15(17)16-5/h6-7,9-11H,1,4,8H2,2-3,5H3,(H,16,17)/b10-9-,12-11-,14-7+
InChIKeyHGOGCKVYWBUFAP-DPNXGBPESA-N
XLogP4.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.41
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,5E,6Z)-5-ethylidene-N,7-dimethyl-4-methylidenedeca-2,6,9-trienethioamide?
The IUPAC name of (2Z,5E,6Z)-5-ethylidene-N,7-dimethyl-4-methylidenedeca-2,6,9-trienethioamide (CID 139323714) is (2Z,5E,6Z)-5-ethylidene-N,7-dimethyl-4-methylidenedeca-2,6,9-trienethioamide.
What is the SMILES notation for (2Z,5E,6Z)-5-ethylidene-N,7-dimethyl-4-methylidenedeca-2,6,9-trienethioamide?
The canonical SMILES for (2Z,5E,6Z)-5-ethylidene-N,7-dimethyl-4-methylidenedeca-2,6,9-trienethioamide is C=CC/C(C)=C\C(=C/C)C(=C)/C=C\C(=S)NC.
What is the InChIKey of (2Z,5E,6Z)-5-ethylidene-N,7-dimethyl-4-methylidenedeca-2,6,9-trienethioamide?
The InChIKey is HGOGCKVYWBUFAP-DPNXGBPESA-N. The full InChI is InChI=1S/C15H21NS/c1-6-8-12(3)11-14(7-2)13(4)9-10-15(17)16-5/h6-7,9-11H,1,4,8H2,2-3,5H3,(H,16,17)/b10-9-,12-11-,14-7+.
What are the key properties of (2Z,5E,6Z)-5-ethylidene-N,7-dimethyl-4-methylidenedeca-2,6,9-trienethioamide?
(2Z,5E,6Z)-5-ethylidene-N,7-dimethyl-4-methylidenedeca-2,6,9-trienethioamide has a molecular weight of 247.41 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E,6Z)-5-ethylidene-N,7-dimethyl-4-methylidenedeca-2,6,9-trienethioamide is sourced from PubChem (CID 139323714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).