(E)-2-[(1E)-1-[4-[[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]amino]-2-methylidene-1H-pyrrol-3-ylidene]ethyl]-1,1-difluorobut-2-ene-1-thiol

C19H24F2N2S — CID 129132333

IUPAC(E)-2-[(1E)-1-[4-[[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]amino]-2-methylidene-1H-pyrrol-3-ylidene]ethyl]-1,1-difluorobut-2-ene-1-thiol
SMILESC=C(Nc1c[nH]c(=C)/c1=C(C)\C(=C/C)C(F)(F)S)C(/C=C\C)=C/C
InChIInChI=1S/C19H24F2N2S/c1-7-10-15(8-2)13(5)23-17-11-22-14(6)18(17)12(4)16(9-3)19(20,21)24/h7-11,22-24H,5-6H2,1-4H3/b10-7-,15-8+,16-9+,18-12+
InChIKeyYDRRUBNIJIMBQU-DMTSHJOPSA-N
MW350.48 g/mol
LogP4.51
Rot. Bonds6

About (E)-2-[(1E)-1-[4-[[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]amino]-2-methylidene-1H-pyrrol-3-ylidene]ethyl]-1,1-difluorobut-2-ene-1-thiol

(E)-2-[(1E)-1-[4-[[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]amino]-2-methylidene-1H-pyrrol-3-ylidene]ethyl]-1,1-difluorobut-2-ene-1-thiol (PubChem CID 129132333) has the molecular formula C19H24F2N2S and a molecular weight of 350.48 g/mol. Its IUPAC name is (E)-2-[(1E)-1-[4-[[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]amino]-2-methylidene-1H-pyrrol-3-ylidene]ethyl]-1,1-difluorobut-2-ene-1-thiol.

Molecular Properties

Compound Name(E)-2-[(1E)-1-[4-[[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]amino]-2-methylidene-1H-pyrrol-3-ylidene]ethyl]-1,1-difluorobut-2-ene-1-thiol
PubChem CID129132333
Molecular FormulaC19H24F2N2S
Molecular Weight350.48 g/mol
Exact Mass350.16
IUPAC Name(E)-2-[(1E)-1-[4-[[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]amino]-2-methylidene-1H-pyrrol-3-ylidene]ethyl]-1,1-difluorobut-2-ene-1-thiol
SMILESC=C(Nc1c[nH]c(=C)/c1=C(C)\C(=C/C)C(F)(F)S)C(/C=C\C)=C/C
InChIInChI=1S/C19H24F2N2S/c1-7-10-15(8-2)13(5)23-17-11-22-14(6)18(17)12(4)16(9-3)19(20,21)24/h7-11,22-24H,5-6H2,1-4H3/b10-7-,15-8+,16-9+,18-12+
InChIKeyYDRRUBNIJIMBQU-DMTSHJOPSA-N
XLogP4.51
TPSA27.82 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (E)-2-[(1E)-1-[4-[[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]amino]-2-methylidene-1H-pyrrol-3-ylidene]ethyl]-1,1-difluorobut-2-ene-1-thiol?
The IUPAC name of (E)-2-[(1E)-1-[4-[[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]amino]-2-methylidene-1H-pyrrol-3-ylidene]ethyl]-1,1-difluorobut-2-ene-1-thiol (CID 129132333) is (E)-2-[(1E)-1-[4-[[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]amino]-2-methylidene-1H-pyrrol-3-ylidene]ethyl]-1,1-difluorobut-2-ene-1-thiol.
What is the SMILES notation for (E)-2-[(1E)-1-[4-[[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]amino]-2-methylidene-1H-pyrrol-3-ylidene]ethyl]-1,1-difluorobut-2-ene-1-thiol?
The canonical SMILES for (E)-2-[(1E)-1-[4-[[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]amino]-2-methylidene-1H-pyrrol-3-ylidene]ethyl]-1,1-difluorobut-2-ene-1-thiol is C=C(Nc1c[nH]c(=C)/c1=C(C)\C(=C/C)C(F)(F)S)C(/C=C\C)=C/C.
What is the InChIKey of (E)-2-[(1E)-1-[4-[[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]amino]-2-methylidene-1H-pyrrol-3-ylidene]ethyl]-1,1-difluorobut-2-ene-1-thiol?
The InChIKey is YDRRUBNIJIMBQU-DMTSHJOPSA-N. The full InChI is InChI=1S/C19H24F2N2S/c1-7-10-15(8-2)13(5)23-17-11-22-14(6)18(17)12(4)16(9-3)19(20,21)24/h7-11,22-24H,5-6H2,1-4H3/b10-7-,15-8+,16-9+,18-12+.
What are the key properties of (E)-2-[(1E)-1-[4-[[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]amino]-2-methylidene-1H-pyrrol-3-ylidene]ethyl]-1,1-difluorobut-2-ene-1-thiol?
(E)-2-[(1E)-1-[4-[[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]amino]-2-methylidene-1H-pyrrol-3-ylidene]ethyl]-1,1-difluorobut-2-ene-1-thiol has a molecular weight of 350.48 g/mol, XLogP of 4.51, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(1E)-1-[4-[[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]amino]-2-methylidene-1H-pyrrol-3-ylidene]ethyl]-1,1-difluorobut-2-ene-1-thiol is sourced from PubChem (CID 129132333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).