(4E)-3-methylidene-7-[[(Z)-pent-3-en-2-yl]amino]hepta-1,4-diene-4-thiol

C13H21NS — CID 118518988

IUPAC(4E)-3-methylidene-7-[[(Z)-pent-3-en-2-yl]amino]hepta-1,4-diene-4-thiol
SMILESC=CC(=C)/C(S)=C\CCNC(C)/C=C\C
InChIInChI=1S/C13H21NS/c1-5-8-12(4)14-10-7-9-13(15)11(3)6-2/h5-6,8-9,12,14-15H,2-3,7,10H2,1,4H3/b8-5-,13-9+
InChIKeyHAORUEXZTHZDAL-IOVBKEQOSA-N
MW223.38 g/mol
LogP3.49
Rot. Bonds7

About (4E)-3-methylidene-7-[[(Z)-pent-3-en-2-yl]amino]hepta-1,4-diene-4-thiol

(4E)-3-methylidene-7-[[(Z)-pent-3-en-2-yl]amino]hepta-1,4-diene-4-thiol (PubChem CID 118518988) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is (4E)-3-methylidene-7-[[(Z)-pent-3-en-2-yl]amino]hepta-1,4-diene-4-thiol.

Molecular Properties

Compound Name(4E)-3-methylidene-7-[[(Z)-pent-3-en-2-yl]amino]hepta-1,4-diene-4-thiol
PubChem CID118518988
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name(4E)-3-methylidene-7-[[(Z)-pent-3-en-2-yl]amino]hepta-1,4-diene-4-thiol
SMILESC=CC(=C)/C(S)=C\CCNC(C)/C=C\C
InChIInChI=1S/C13H21NS/c1-5-8-12(4)14-10-7-9-13(15)11(3)6-2/h5-6,8-9,12,14-15H,2-3,7,10H2,1,4H3/b8-5-,13-9+
InChIKeyHAORUEXZTHZDAL-IOVBKEQOSA-N
XLogP3.49
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-3-methylidene-7-[[(Z)-pent-3-en-2-yl]amino]hepta-1,4-diene-4-thiol?
The IUPAC name of (4E)-3-methylidene-7-[[(Z)-pent-3-en-2-yl]amino]hepta-1,4-diene-4-thiol (CID 118518988) is (4E)-3-methylidene-7-[[(Z)-pent-3-en-2-yl]amino]hepta-1,4-diene-4-thiol.
What is the SMILES notation for (4E)-3-methylidene-7-[[(Z)-pent-3-en-2-yl]amino]hepta-1,4-diene-4-thiol?
The canonical SMILES for (4E)-3-methylidene-7-[[(Z)-pent-3-en-2-yl]amino]hepta-1,4-diene-4-thiol is C=CC(=C)/C(S)=C\CCNC(C)/C=C\C.
What is the InChIKey of (4E)-3-methylidene-7-[[(Z)-pent-3-en-2-yl]amino]hepta-1,4-diene-4-thiol?
The InChIKey is HAORUEXZTHZDAL-IOVBKEQOSA-N. The full InChI is InChI=1S/C13H21NS/c1-5-8-12(4)14-10-7-9-13(15)11(3)6-2/h5-6,8-9,12,14-15H,2-3,7,10H2,1,4H3/b8-5-,13-9+.
What are the key properties of (4E)-3-methylidene-7-[[(Z)-pent-3-en-2-yl]amino]hepta-1,4-diene-4-thiol?
(4E)-3-methylidene-7-[[(Z)-pent-3-en-2-yl]amino]hepta-1,4-diene-4-thiol has a molecular weight of 223.38 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-methylidene-7-[[(Z)-pent-3-en-2-yl]amino]hepta-1,4-diene-4-thiol is sourced from PubChem (CID 118518988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).