ethane;N-[(E)-[(Z,2E)-5-methyl-2-propylidenehept-3-enylidene]amino]sulfanyl-6-prop-1-en-2-yl-1,2-dihydropyridin-2-amine;propane;N-prop-2-enylacetamide

C31H58N4OS — CID 143710883

IUPACethane;N-[(E)-[(Z,2E)-5-methyl-2-propylidenehept-3-enylidene]amino]sulfanyl-6-prop-1-en-2-yl-1,2-dihydropyridin-2-amine;propane;N-prop-2-enylacetamide
SMILESC=C(C)C1=CC=CC(NS/N=C/C(/C=C\C(C)CC)=C/CC)N1.C=CCNC(C)=O.CC.CC.CCC
InChIInChI=1S/C19H29N3S.C5H9NO.C3H8.2C2H6/c1-6-9-17(13-12-16(5)7-2)14-20-23-22-19-11-8-10-18(21-19)15(3)4;1-3-4-6-5(2)7;1-3-2;2*1-2/h8-14,16,19,21-22H,3,6-7H2,1-2,4-5H3;3H,1,4H2,2H3,(H,6,7);3H2,1-2H3;2*1-2H3/b13-12-,17-9+,20-14+;;;;
InChIKeyIIKHSPRWPMYEHU-VODOBQOGSA-N
MW534.90 g/mol
LogP8.87
Rot. Bonds11

About ethane;N-[(E)-[(Z,2E)-5-methyl-2-propylidenehept-3-enylidene]amino]sulfanyl-6-prop-1-en-2-yl-1,2-dihydropyridin-2-amine;propane;N-prop-2-enylacetamide

ethane;N-[(E)-[(Z,2E)-5-methyl-2-propylidenehept-3-enylidene]amino]sulfanyl-6-prop-1-en-2-yl-1,2-dihydropyridin-2-amine;propane;N-prop-2-enylacetamide (PubChem CID 143710883) has the molecular formula C31H58N4OS and a molecular weight of 534.90 g/mol. Its IUPAC name is ethane;N-[(E)-[(Z,2E)-5-methyl-2-propylidenehept-3-enylidene]amino]sulfanyl-6-prop-1-en-2-yl-1,2-dihydropyridin-2-amine;propane;N-prop-2-enylacetamide.

Molecular Properties

Compound Nameethane;N-[(E)-[(Z,2E)-5-methyl-2-propylidenehept-3-enylidene]amino]sulfanyl-6-prop-1-en-2-yl-1,2-dihydropyridin-2-amine;propane;N-prop-2-enylacetamide
PubChem CID143710883
Molecular FormulaC31H58N4OS
Molecular Weight534.90 g/mol
Exact Mass534.43
IUPAC Nameethane;N-[(E)-[(Z,2E)-5-methyl-2-propylidenehept-3-enylidene]amino]sulfanyl-6-prop-1-en-2-yl-1,2-dihydropyridin-2-amine;propane;N-prop-2-enylacetamide
SMILESC=C(C)C1=CC=CC(NS/N=C/C(/C=C\C(C)CC)=C/CC)N1.C=CCNC(C)=O.CC.CC.CCC
InChIInChI=1S/C19H29N3S.C5H9NO.C3H8.2C2H6/c1-6-9-17(13-12-16(5)7-2)14-20-23-22-19-11-8-10-18(21-19)15(3)4;1-3-4-6-5(2)7;1-3-2;2*1-2/h8-14,16,19,21-22H,3,6-7H2,1-2,4-5H3;3H,1,4H2,2H3,(H,6,7);3H2,1-2H3;2*1-2H3/b13-12-,17-9+,20-14+;;;;
InChIKeyIIKHSPRWPMYEHU-VODOBQOGSA-N
XLogP8.87
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.90
LogP ≤ 58.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethane;N-[(E)-[(Z,2E)-5-methyl-2-propylidenehept-3-enylidene]amino]sulfanyl-6-prop-1-en-2-yl-1,2-dihydropyridin-2-amine;propane;N-prop-2-enylacetamide with MolForge

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Related Compounds

ethane;N-[(2E,4E)-2-methyl-4-[6-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-oxo-1H-pyrimidin-4-yl]hepta-2,4,6-trienyl]acetamide
CID 144833569
N-[[3-methyl-5-[[(3Z,5Z)-5-propan-2-ylhepta-1,3,5-trien-2-yl]amino]-2H-1,4-diazepin-6-yl]methyl]acetamide
CID 170243853
N-[[3-methyl-5-[[(3Z,5Z)-5-propan-2-ylhepta-1,3,5-trien-2-yl]amino]-2H-1,4-diazepin-6-yl]methyl]-N-propan-2-ylacetamide
CID 156852619

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(E)-[(Z,2E)-5-methyl-2-propylidenehept-3-enylidene]amino]sulfanyl-6-prop-1-en-2-yl-1,2-dihydropyridin-2-amine;propane;N-prop-2-enylacetamide?
The IUPAC name of ethane;N-[(E)-[(Z,2E)-5-methyl-2-propylidenehept-3-enylidene]amino]sulfanyl-6-prop-1-en-2-yl-1,2-dihydropyridin-2-amine;propane;N-prop-2-enylacetamide (CID 143710883) is ethane;N-[(E)-[(Z,2E)-5-methyl-2-propylidenehept-3-enylidene]amino]sulfanyl-6-prop-1-en-2-yl-1,2-dihydropyridin-2-amine;propane;N-prop-2-enylacetamide.
What is the SMILES notation for ethane;N-[(E)-[(Z,2E)-5-methyl-2-propylidenehept-3-enylidene]amino]sulfanyl-6-prop-1-en-2-yl-1,2-dihydropyridin-2-amine;propane;N-prop-2-enylacetamide?
The canonical SMILES for ethane;N-[(E)-[(Z,2E)-5-methyl-2-propylidenehept-3-enylidene]amino]sulfanyl-6-prop-1-en-2-yl-1,2-dihydropyridin-2-amine;propane;N-prop-2-enylacetamide is C=C(C)C1=CC=CC(NS/N=C/C(/C=C\C(C)CC)=C/CC)N1.C=CCNC(C)=O.CC.CC.CCC.
What is the InChIKey of ethane;N-[(E)-[(Z,2E)-5-methyl-2-propylidenehept-3-enylidene]amino]sulfanyl-6-prop-1-en-2-yl-1,2-dihydropyridin-2-amine;propane;N-prop-2-enylacetamide?
The InChIKey is IIKHSPRWPMYEHU-VODOBQOGSA-N. The full InChI is InChI=1S/C19H29N3S.C5H9NO.C3H8.2C2H6/c1-6-9-17(13-12-16(5)7-2)14-20-23-22-19-11-8-10-18(21-19)15(3)4;1-3-4-6-5(2)7;1-3-2;2*1-2/h8-14,16,19,21-22H,3,6-7H2,1-2,4-5H3;3H,1,4H2,2H3,(H,6,7);3H2,1-2H3;2*1-2H3/b13-12-,17-9+,20-14+;;;;.
What are the key properties of ethane;N-[(E)-[(Z,2E)-5-methyl-2-propylidenehept-3-enylidene]amino]sulfanyl-6-prop-1-en-2-yl-1,2-dihydropyridin-2-amine;propane;N-prop-2-enylacetamide?
ethane;N-[(E)-[(Z,2E)-5-methyl-2-propylidenehept-3-enylidene]amino]sulfanyl-6-prop-1-en-2-yl-1,2-dihydropyridin-2-amine;propane;N-prop-2-enylacetamide has a molecular weight of 534.90 g/mol, XLogP of 8.87, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(E)-[(Z,2E)-5-methyl-2-propylidenehept-3-enylidene]amino]sulfanyl-6-prop-1-en-2-yl-1,2-dihydropyridin-2-amine;propane;N-prop-2-enylacetamide is sourced from PubChem (CID 143710883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).