3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethyl]-1-cyclohexyl-1-(1-phenylsulfanylpiperidin-4-yl)urea;ethane;ethene

C27H44ClN3OS2 — CID 143074792

IUPAC3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethyl]-1-cyclohexyl-1-(1-phenylsulfanylpiperidin-4-yl)urea;ethane;ethene
SMILESC/C=C(/Cl)SC(C)NC(=O)N(C1CCCCC1)C1CCN(Sc2ccccc2)CC1.C=C.CC
InChIInChI=1S/C23H34ClN3OS2.C2H6.C2H4/c1-3-22(24)29-18(2)25-23(28)27(19-10-6-4-7-11-19)20-14-16-26(17-15-20)30-21-12-8-5-9-13-21;2*1-2/h3,5,8-9,12-13,18-20H,4,6-7,10-11,14-17H2,1-2H3,(H,25,28);1-2H3;1-2H2/b22-3-;;
InChIKeyBYZDMEWKBIFOOV-SYIUOSAVSA-N
MW526.26 g/mol
LogP8.51
Rot. Bonds7

About 3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethyl]-1-cyclohexyl-1-(1-phenylsulfanylpiperidin-4-yl)urea;ethane;ethene

3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethyl]-1-cyclohexyl-1-(1-phenylsulfanylpiperidin-4-yl)urea;ethane;ethene (PubChem CID 143074792) has the molecular formula C27H44ClN3OS2 and a molecular weight of 526.26 g/mol. Its IUPAC name is 3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethyl]-1-cyclohexyl-1-(1-phenylsulfanylpiperidin-4-yl)urea;ethane;ethene.

Molecular Properties

Compound Name3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethyl]-1-cyclohexyl-1-(1-phenylsulfanylpiperidin-4-yl)urea;ethane;ethene
PubChem CID143074792
Molecular FormulaC27H44ClN3OS2
Molecular Weight526.26 g/mol
Exact Mass525.26
IUPAC Name3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethyl]-1-cyclohexyl-1-(1-phenylsulfanylpiperidin-4-yl)urea;ethane;ethene
SMILESC/C=C(/Cl)SC(C)NC(=O)N(C1CCCCC1)C1CCN(Sc2ccccc2)CC1.C=C.CC
InChIInChI=1S/C23H34ClN3OS2.C2H6.C2H4/c1-3-22(24)29-18(2)25-23(28)27(19-10-6-4-7-11-19)20-14-16-26(17-15-20)30-21-12-8-5-9-13-21;2*1-2/h3,5,8-9,12-13,18-20H,4,6-7,10-11,14-17H2,1-2H3,(H,25,28);1-2H3;1-2H2/b22-3-;;
InChIKeyBYZDMEWKBIFOOV-SYIUOSAVSA-N
XLogP8.51
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.26
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethyl]-1-cyclohexyl-1-(1-phenylsulfanylpiperidin-4-yl)urea;ethane;ethene?
The IUPAC name of 3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethyl]-1-cyclohexyl-1-(1-phenylsulfanylpiperidin-4-yl)urea;ethane;ethene (CID 143074792) is 3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethyl]-1-cyclohexyl-1-(1-phenylsulfanylpiperidin-4-yl)urea;ethane;ethene.
What is the SMILES notation for 3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethyl]-1-cyclohexyl-1-(1-phenylsulfanylpiperidin-4-yl)urea;ethane;ethene?
The canonical SMILES for 3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethyl]-1-cyclohexyl-1-(1-phenylsulfanylpiperidin-4-yl)urea;ethane;ethene is C/C=C(/Cl)SC(C)NC(=O)N(C1CCCCC1)C1CCN(Sc2ccccc2)CC1.C=C.CC.
What is the InChIKey of 3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethyl]-1-cyclohexyl-1-(1-phenylsulfanylpiperidin-4-yl)urea;ethane;ethene?
The InChIKey is BYZDMEWKBIFOOV-SYIUOSAVSA-N. The full InChI is InChI=1S/C23H34ClN3OS2.C2H6.C2H4/c1-3-22(24)29-18(2)25-23(28)27(19-10-6-4-7-11-19)20-14-16-26(17-15-20)30-21-12-8-5-9-13-21;2*1-2/h3,5,8-9,12-13,18-20H,4,6-7,10-11,14-17H2,1-2H3,(H,25,28);1-2H3;1-2H2/b22-3-;;.
What are the key properties of 3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethyl]-1-cyclohexyl-1-(1-phenylsulfanylpiperidin-4-yl)urea;ethane;ethene?
3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethyl]-1-cyclohexyl-1-(1-phenylsulfanylpiperidin-4-yl)urea;ethane;ethene has a molecular weight of 526.26 g/mol, XLogP of 8.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethyl]-1-cyclohexyl-1-(1-phenylsulfanylpiperidin-4-yl)urea;ethane;ethene is sourced from PubChem (CID 143074792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).