(Z)-1-N',1-N'-dicyclohexyl-1-N-(5-ethylsulfanyl-1,3-thiazol-2-yl)but-1-ene-1,1-diamine;formic acid

C22H37N3O2S2 — CID 143074734

IUPAC(Z)-1-N',1-N'-dicyclohexyl-1-N-(5-ethylsulfanyl-1,3-thiazol-2-yl)but-1-ene-1,1-diamine;formic acid
SMILESCC/C=C(/Nc1ncc(SCC)s1)N(C1CCCCC1)C1CCCCC1.O=CO
InChIInChI=1S/C21H35N3S2.CH2O2/c1-3-11-19(23-21-22-16-20(26-21)25-4-2)24(17-12-7-5-8-13-17)18-14-9-6-10-15-18;2-1-3/h11,16-18H,3-10,12-15H2,1-2H3,(H,22,23);1H,(H,2,3)/b19-11-;
InChIKeyUPKSCPOKJGYLSZ-XHFAFUTOSA-N
MW439.69 g/mol
LogP6.59
Rot. Bonds8

About (Z)-1-N',1-N'-dicyclohexyl-1-N-(5-ethylsulfanyl-1,3-thiazol-2-yl)but-1-ene-1,1-diamine;formic acid

(Z)-1-N',1-N'-dicyclohexyl-1-N-(5-ethylsulfanyl-1,3-thiazol-2-yl)but-1-ene-1,1-diamine;formic acid (PubChem CID 143074734) has the molecular formula C22H37N3O2S2 and a molecular weight of 439.69 g/mol. Its IUPAC name is (Z)-1-N',1-N'-dicyclohexyl-1-N-(5-ethylsulfanyl-1,3-thiazol-2-yl)but-1-ene-1,1-diamine;formic acid.

Molecular Properties

Compound Name(Z)-1-N',1-N'-dicyclohexyl-1-N-(5-ethylsulfanyl-1,3-thiazol-2-yl)but-1-ene-1,1-diamine;formic acid
PubChem CID143074734
Molecular FormulaC22H37N3O2S2
Molecular Weight439.69 g/mol
Exact Mass439.23
IUPAC Name(Z)-1-N',1-N'-dicyclohexyl-1-N-(5-ethylsulfanyl-1,3-thiazol-2-yl)but-1-ene-1,1-diamine;formic acid
SMILESCC/C=C(/Nc1ncc(SCC)s1)N(C1CCCCC1)C1CCCCC1.O=CO
InChIInChI=1S/C21H35N3S2.CH2O2/c1-3-11-19(23-21-22-16-20(26-21)25-4-2)24(17-12-7-5-8-13-17)18-14-9-6-10-15-18;2-1-3/h11,16-18H,3-10,12-15H2,1-2H3,(H,22,23);1H,(H,2,3)/b19-11-;
InChIKeyUPKSCPOKJGYLSZ-XHFAFUTOSA-N
XLogP6.59
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.69
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-N',1-N'-dicyclohexyl-1-N-(5-ethylsulfanyl-1,3-thiazol-2-yl)but-1-ene-1,1-diamine;formic acid?
The IUPAC name of (Z)-1-N',1-N'-dicyclohexyl-1-N-(5-ethylsulfanyl-1,3-thiazol-2-yl)but-1-ene-1,1-diamine;formic acid (CID 143074734) is (Z)-1-N',1-N'-dicyclohexyl-1-N-(5-ethylsulfanyl-1,3-thiazol-2-yl)but-1-ene-1,1-diamine;formic acid.
What is the SMILES notation for (Z)-1-N',1-N'-dicyclohexyl-1-N-(5-ethylsulfanyl-1,3-thiazol-2-yl)but-1-ene-1,1-diamine;formic acid?
The canonical SMILES for (Z)-1-N',1-N'-dicyclohexyl-1-N-(5-ethylsulfanyl-1,3-thiazol-2-yl)but-1-ene-1,1-diamine;formic acid is CC/C=C(/Nc1ncc(SCC)s1)N(C1CCCCC1)C1CCCCC1.O=CO.
What is the InChIKey of (Z)-1-N',1-N'-dicyclohexyl-1-N-(5-ethylsulfanyl-1,3-thiazol-2-yl)but-1-ene-1,1-diamine;formic acid?
The InChIKey is UPKSCPOKJGYLSZ-XHFAFUTOSA-N. The full InChI is InChI=1S/C21H35N3S2.CH2O2/c1-3-11-19(23-21-22-16-20(26-21)25-4-2)24(17-12-7-5-8-13-17)18-14-9-6-10-15-18;2-1-3/h11,16-18H,3-10,12-15H2,1-2H3,(H,22,23);1H,(H,2,3)/b19-11-;.
What are the key properties of (Z)-1-N',1-N'-dicyclohexyl-1-N-(5-ethylsulfanyl-1,3-thiazol-2-yl)but-1-ene-1,1-diamine;formic acid?
(Z)-1-N',1-N'-dicyclohexyl-1-N-(5-ethylsulfanyl-1,3-thiazol-2-yl)but-1-ene-1,1-diamine;formic acid has a molecular weight of 439.69 g/mol, XLogP of 6.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-N',1-N'-dicyclohexyl-1-N-(5-ethylsulfanyl-1,3-thiazol-2-yl)but-1-ene-1,1-diamine;formic acid is sourced from PubChem (CID 143074734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).