(4Z)-6-isothiocyanato-N-[(Z)-2-methylbut-1-enyl]-3-methylidenehepta-4,6-dien-2-imine

C14H18N2S — CID 138510733

IUPAC(4Z)-6-isothiocyanato-N-[(Z)-2-methylbut-1-enyl]-3-methylidenehepta-4,6-dien-2-imine
SMILESC=C(/C=C\C(=C)/C(C)=N/C=C(/C)CC)N=C=S
InChIInChI=1S/C14H18N2S/c1-6-11(2)9-15-14(5)12(3)7-8-13(4)16-10-17/h7-9H,3-4,6H2,1-2,5H3/b8-7-,11-9-,15-14+
InChIKeyWQZAXEGBHSHTEP-QSTAJLHCSA-N
MW246.38 g/mol
LogP4.49
Rot. Bonds6

About (4Z)-6-isothiocyanato-N-[(Z)-2-methylbut-1-enyl]-3-methylidenehepta-4,6-dien-2-imine

(4Z)-6-isothiocyanato-N-[(Z)-2-methylbut-1-enyl]-3-methylidenehepta-4,6-dien-2-imine (PubChem CID 138510733) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is (4Z)-6-isothiocyanato-N-[(Z)-2-methylbut-1-enyl]-3-methylidenehepta-4,6-dien-2-imine.

Molecular Properties

Compound Name(4Z)-6-isothiocyanato-N-[(Z)-2-methylbut-1-enyl]-3-methylidenehepta-4,6-dien-2-imine
PubChem CID138510733
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name(4Z)-6-isothiocyanato-N-[(Z)-2-methylbut-1-enyl]-3-methylidenehepta-4,6-dien-2-imine
SMILESC=C(/C=C\C(=C)/C(C)=N/C=C(/C)CC)N=C=S
InChIInChI=1S/C14H18N2S/c1-6-11(2)9-15-14(5)12(3)7-8-13(4)16-10-17/h7-9H,3-4,6H2,1-2,5H3/b8-7-,11-9-,15-14+
InChIKeyWQZAXEGBHSHTEP-QSTAJLHCSA-N
XLogP4.49
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 (4Z)-6-isothiocyanato-N-[(Z)-2-methylbut-1-enyl]-3-methylidenehepta-4,6-dien-2-imine?
The IUPAC name of (4Z)-6-isothiocyanato-N-[(Z)-2-methylbut-1-enyl]-3-methylidenehepta-4,6-dien-2-imine (CID 138510733) is (4Z)-6-isothiocyanato-N-[(Z)-2-methylbut-1-enyl]-3-methylidenehepta-4,6-dien-2-imine.
What is the SMILES notation for (4Z)-6-isothiocyanato-N-[(Z)-2-methylbut-1-enyl]-3-methylidenehepta-4,6-dien-2-imine?
The canonical SMILES for (4Z)-6-isothiocyanato-N-[(Z)-2-methylbut-1-enyl]-3-methylidenehepta-4,6-dien-2-imine is C=C(/C=C\C(=C)/C(C)=N/C=C(/C)CC)N=C=S.
What is the InChIKey of (4Z)-6-isothiocyanato-N-[(Z)-2-methylbut-1-enyl]-3-methylidenehepta-4,6-dien-2-imine?
The InChIKey is WQZAXEGBHSHTEP-QSTAJLHCSA-N. The full InChI is InChI=1S/C14H18N2S/c1-6-11(2)9-15-14(5)12(3)7-8-13(4)16-10-17/h7-9H,3-4,6H2,1-2,5H3/b8-7-,11-9-,15-14+.
What are the key properties of (4Z)-6-isothiocyanato-N-[(Z)-2-methylbut-1-enyl]-3-methylidenehepta-4,6-dien-2-imine?
(4Z)-6-isothiocyanato-N-[(Z)-2-methylbut-1-enyl]-3-methylidenehepta-4,6-dien-2-imine has a molecular weight of 246.38 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-6-isothiocyanato-N-[(Z)-2-methylbut-1-enyl]-3-methylidenehepta-4,6-dien-2-imine is sourced from PubChem (CID 138510733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).