4-amino-N-[(3E,5E)-6-ethenylsulfanyl-5-methylocta-1,3,5-trien-3-yl]cyclohexa-1,3-diene-1-carboxamide

C18H24N2OS — CID 89214931

IUPAC4-amino-N-[(3E,5E)-6-ethenylsulfanyl-5-methylocta-1,3,5-trien-3-yl]cyclohexa-1,3-diene-1-carboxamide
SMILESC=CS/C(CC)=C(C)/C=C(\C=C)NC(=O)C1=CC=C(N)CC1
InChIInChI=1S/C18H24N2OS/c1-5-16(12-13(4)17(6-2)22-7-3)20-18(21)14-8-10-15(19)11-9-14/h5,7-8,10,12H,1,3,6,9,11,19H2,2,4H3,(H,20,21)/b16-12+,17-13+
InChIKeyGAUCUPNYUVDRPQ-UNZYHPAISA-N
MW316.47 g/mol
LogP4.30
Rot. Bonds7

About 4-amino-N-[(3E,5E)-6-ethenylsulfanyl-5-methylocta-1,3,5-trien-3-yl]cyclohexa-1,3-diene-1-carboxamide

4-amino-N-[(3E,5E)-6-ethenylsulfanyl-5-methylocta-1,3,5-trien-3-yl]cyclohexa-1,3-diene-1-carboxamide (PubChem CID 89214931) has the molecular formula C18H24N2OS and a molecular weight of 316.47 g/mol. Its IUPAC name is 4-amino-N-[(3E,5E)-6-ethenylsulfanyl-5-methylocta-1,3,5-trien-3-yl]cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(3E,5E)-6-ethenylsulfanyl-5-methylocta-1,3,5-trien-3-yl]cyclohexa-1,3-diene-1-carboxamide
PubChem CID89214931
Molecular FormulaC18H24N2OS
Molecular Weight316.47 g/mol
Exact Mass316.16
IUPAC Name4-amino-N-[(3E,5E)-6-ethenylsulfanyl-5-methylocta-1,3,5-trien-3-yl]cyclohexa-1,3-diene-1-carboxamide
SMILESC=CS/C(CC)=C(C)/C=C(\C=C)NC(=O)C1=CC=C(N)CC1
InChIInChI=1S/C18H24N2OS/c1-5-16(12-13(4)17(6-2)22-7-3)20-18(21)14-8-10-15(19)11-9-14/h5,7-8,10,12H,1,3,6,9,11,19H2,2,4H3,(H,20,21)/b16-12+,17-13+
InChIKeyGAUCUPNYUVDRPQ-UNZYHPAISA-N
XLogP4.30
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3E,5E)-6-ethenylsulfanyl-5-methylocta-1,3,5-trien-3-yl]cyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 4-amino-N-[(3E,5E)-6-ethenylsulfanyl-5-methylocta-1,3,5-trien-3-yl]cyclohexa-1,3-diene-1-carboxamide (CID 89214931) is 4-amino-N-[(3E,5E)-6-ethenylsulfanyl-5-methylocta-1,3,5-trien-3-yl]cyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 4-amino-N-[(3E,5E)-6-ethenylsulfanyl-5-methylocta-1,3,5-trien-3-yl]cyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 4-amino-N-[(3E,5E)-6-ethenylsulfanyl-5-methylocta-1,3,5-trien-3-yl]cyclohexa-1,3-diene-1-carboxamide is C=CS/C(CC)=C(C)/C=C(\C=C)NC(=O)C1=CC=C(N)CC1.
What is the InChIKey of 4-amino-N-[(3E,5E)-6-ethenylsulfanyl-5-methylocta-1,3,5-trien-3-yl]cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is GAUCUPNYUVDRPQ-UNZYHPAISA-N. The full InChI is InChI=1S/C18H24N2OS/c1-5-16(12-13(4)17(6-2)22-7-3)20-18(21)14-8-10-15(19)11-9-14/h5,7-8,10,12H,1,3,6,9,11,19H2,2,4H3,(H,20,21)/b16-12+,17-13+.
What are the key properties of 4-amino-N-[(3E,5E)-6-ethenylsulfanyl-5-methylocta-1,3,5-trien-3-yl]cyclohexa-1,3-diene-1-carboxamide?
4-amino-N-[(3E,5E)-6-ethenylsulfanyl-5-methylocta-1,3,5-trien-3-yl]cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 316.47 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(3E,5E)-6-ethenylsulfanyl-5-methylocta-1,3,5-trien-3-yl]cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 89214931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).