(E)-1-[5-(2-cyclopropylethynyl)-2-methylphenyl]sulfanyl-N'-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,2-diamine

C21H28N2O2S — CID 164857285

IUPAC(E)-1-[5-(2-cyclopropylethynyl)-2-methylphenyl]sulfanyl-N'-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,2-diamine
SMILESCc1ccc(C#CC2CC2)cc1S/C(N)=C/NCC1OCC(C)(C)CO1
InChIInChI=1S/C21H28N2O2S/c1-15-4-5-17(9-8-16-6-7-16)10-18(15)26-19(22)11-23-12-20-24-13-21(2,3)14-25-20/h4-5,10-11,16,20,23H,6-7,12-14,22H2,1-3H3/b19-11+
InChIKeyKHFRCPSSMBSTKO-YBFXNURJSA-N
MW372.53 g/mol
LogP3.59
Rot. Bonds5

About (E)-1-[5-(2-cyclopropylethynyl)-2-methylphenyl]sulfanyl-N'-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,2-diamine

(E)-1-[5-(2-cyclopropylethynyl)-2-methylphenyl]sulfanyl-N'-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,2-diamine (PubChem CID 164857285) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is (E)-1-[5-(2-cyclopropylethynyl)-2-methylphenyl]sulfanyl-N'-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,2-diamine.

Molecular Properties

Compound Name(E)-1-[5-(2-cyclopropylethynyl)-2-methylphenyl]sulfanyl-N'-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,2-diamine
PubChem CID164857285
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name(E)-1-[5-(2-cyclopropylethynyl)-2-methylphenyl]sulfanyl-N'-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,2-diamine
SMILESCc1ccc(C#CC2CC2)cc1S/C(N)=C/NCC1OCC(C)(C)CO1
InChIInChI=1S/C21H28N2O2S/c1-15-4-5-17(9-8-16-6-7-16)10-18(15)26-19(22)11-23-12-20-24-13-21(2,3)14-25-20/h4-5,10-11,16,20,23H,6-7,12-14,22H2,1-3H3/b19-11+
InChIKeyKHFRCPSSMBSTKO-YBFXNURJSA-N
XLogP3.59
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-(2-cyclopropylethynyl)-2-methylphenyl]sulfanyl-N'-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,2-diamine?
The IUPAC name of (E)-1-[5-(2-cyclopropylethynyl)-2-methylphenyl]sulfanyl-N'-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,2-diamine (CID 164857285) is (E)-1-[5-(2-cyclopropylethynyl)-2-methylphenyl]sulfanyl-N'-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,2-diamine.
What is the SMILES notation for (E)-1-[5-(2-cyclopropylethynyl)-2-methylphenyl]sulfanyl-N'-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,2-diamine?
The canonical SMILES for (E)-1-[5-(2-cyclopropylethynyl)-2-methylphenyl]sulfanyl-N'-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,2-diamine is Cc1ccc(C#CC2CC2)cc1S/C(N)=C/NCC1OCC(C)(C)CO1.
What is the InChIKey of (E)-1-[5-(2-cyclopropylethynyl)-2-methylphenyl]sulfanyl-N'-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,2-diamine?
The InChIKey is KHFRCPSSMBSTKO-YBFXNURJSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-15-4-5-17(9-8-16-6-7-16)10-18(15)26-19(22)11-23-12-20-24-13-21(2,3)14-25-20/h4-5,10-11,16,20,23H,6-7,12-14,22H2,1-3H3/b19-11+.
What are the key properties of (E)-1-[5-(2-cyclopropylethynyl)-2-methylphenyl]sulfanyl-N'-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,2-diamine?
(E)-1-[5-(2-cyclopropylethynyl)-2-methylphenyl]sulfanyl-N'-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,2-diamine has a molecular weight of 372.53 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-(2-cyclopropylethynyl)-2-methylphenyl]sulfanyl-N'-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,2-diamine is sourced from PubChem (CID 164857285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).