(E)-N'-[(1Z,3E)-3-tert-butylpenta-1,3-dienyl]-3-(2,2-dimethylpropylsulfanyl)prop-2-enimidamide

C17H30N2S — CID 126513947

IUPAC(E)-N'-[(1Z,3E)-3-tert-butylpenta-1,3-dienyl]-3-(2,2-dimethylpropylsulfanyl)prop-2-enimidamide
SMILESC/C=C(\C=C/N=C(N)/C=C/SCC(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H30N2S/c1-8-14(17(5,6)7)9-11-19-15(18)10-12-20-13-16(2,3)4/h8-12H,13H2,1-7H3,(H2,18,19)/b11-9-,12-10+,14-8+
InChIKeySRQSUYAZPHONMK-GNERPUFASA-N
MW294.51 g/mol
LogP5.14
Rot. Bonds5

About (E)-N'-[(1Z,3E)-3-tert-butylpenta-1,3-dienyl]-3-(2,2-dimethylpropylsulfanyl)prop-2-enimidamide

(E)-N'-[(1Z,3E)-3-tert-butylpenta-1,3-dienyl]-3-(2,2-dimethylpropylsulfanyl)prop-2-enimidamide (PubChem CID 126513947) has the molecular formula C17H30N2S and a molecular weight of 294.51 g/mol. Its IUPAC name is (E)-N'-[(1Z,3E)-3-tert-butylpenta-1,3-dienyl]-3-(2,2-dimethylpropylsulfanyl)prop-2-enimidamide.

Molecular Properties

Compound Name(E)-N'-[(1Z,3E)-3-tert-butylpenta-1,3-dienyl]-3-(2,2-dimethylpropylsulfanyl)prop-2-enimidamide
PubChem CID126513947
Molecular FormulaC17H30N2S
Molecular Weight294.51 g/mol
Exact Mass294.21
IUPAC Name(E)-N'-[(1Z,3E)-3-tert-butylpenta-1,3-dienyl]-3-(2,2-dimethylpropylsulfanyl)prop-2-enimidamide
SMILESC/C=C(\C=C/N=C(N)/C=C/SCC(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H30N2S/c1-8-14(17(5,6)7)9-11-19-15(18)10-12-20-13-16(2,3)4/h8-12H,13H2,1-7H3,(H2,18,19)/b11-9-,12-10+,14-8+
InChIKeySRQSUYAZPHONMK-GNERPUFASA-N
XLogP5.14
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.51
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N'-[(1Z,3E)-3-tert-butylpenta-1,3-dienyl]-3-(2,2-dimethylpropylsulfanyl)prop-2-enimidamide?
The IUPAC name of (E)-N'-[(1Z,3E)-3-tert-butylpenta-1,3-dienyl]-3-(2,2-dimethylpropylsulfanyl)prop-2-enimidamide (CID 126513947) is (E)-N'-[(1Z,3E)-3-tert-butylpenta-1,3-dienyl]-3-(2,2-dimethylpropylsulfanyl)prop-2-enimidamide.
What is the SMILES notation for (E)-N'-[(1Z,3E)-3-tert-butylpenta-1,3-dienyl]-3-(2,2-dimethylpropylsulfanyl)prop-2-enimidamide?
The canonical SMILES for (E)-N'-[(1Z,3E)-3-tert-butylpenta-1,3-dienyl]-3-(2,2-dimethylpropylsulfanyl)prop-2-enimidamide is C/C=C(\C=C/N=C(N)/C=C/SCC(C)(C)C)C(C)(C)C.
What is the InChIKey of (E)-N'-[(1Z,3E)-3-tert-butylpenta-1,3-dienyl]-3-(2,2-dimethylpropylsulfanyl)prop-2-enimidamide?
The InChIKey is SRQSUYAZPHONMK-GNERPUFASA-N. The full InChI is InChI=1S/C17H30N2S/c1-8-14(17(5,6)7)9-11-19-15(18)10-12-20-13-16(2,3)4/h8-12H,13H2,1-7H3,(H2,18,19)/b11-9-,12-10+,14-8+.
What are the key properties of (E)-N'-[(1Z,3E)-3-tert-butylpenta-1,3-dienyl]-3-(2,2-dimethylpropylsulfanyl)prop-2-enimidamide?
(E)-N'-[(1Z,3E)-3-tert-butylpenta-1,3-dienyl]-3-(2,2-dimethylpropylsulfanyl)prop-2-enimidamide has a molecular weight of 294.51 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-[(1Z,3E)-3-tert-butylpenta-1,3-dienyl]-3-(2,2-dimethylpropylsulfanyl)prop-2-enimidamide is sourced from PubChem (CID 126513947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).