N-[(2Z,4E)-5-amino-2-methylhexa-2,4-dienyl]-4-methyl-5-(N'-methylcarbamimidoyl)thiophene-3-carboxamide

C15H22N4OS — CID 126690543

IUPACN-[(2Z,4E)-5-amino-2-methylhexa-2,4-dienyl]-4-methyl-5-(N'-methylcarbamimidoyl)thiophene-3-carboxamide
SMILESC/N=C(\N)c1scc(C(=O)NC/C(C)=C\C=C(/C)N)c1C
InChIInChI=1S/C15H22N4OS/c1-9(5-6-10(2)16)7-19-15(20)12-8-21-13(11(12)3)14(17)18-4/h5-6,8H,7,16H2,1-4H3,(H2,17,18)(H,19,20)/b9-5-,10-6+
InChIKeyYJFZUYGCWYOJBT-VTBWALSUSA-N
MW306.44 g/mol
LogP1.93
Rot. Bonds5

About N-[(2Z,4E)-5-amino-2-methylhexa-2,4-dienyl]-4-methyl-5-(N'-methylcarbamimidoyl)thiophene-3-carboxamide

N-[(2Z,4E)-5-amino-2-methylhexa-2,4-dienyl]-4-methyl-5-(N'-methylcarbamimidoyl)thiophene-3-carboxamide (PubChem CID 126690543) has the molecular formula C15H22N4OS and a molecular weight of 306.44 g/mol. Its IUPAC name is N-[(2Z,4E)-5-amino-2-methylhexa-2,4-dienyl]-4-methyl-5-(N'-methylcarbamimidoyl)thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(2Z,4E)-5-amino-2-methylhexa-2,4-dienyl]-4-methyl-5-(N'-methylcarbamimidoyl)thiophene-3-carboxamide
PubChem CID126690543
Molecular FormulaC15H22N4OS
Molecular Weight306.44 g/mol
Exact Mass306.15
IUPAC NameN-[(2Z,4E)-5-amino-2-methylhexa-2,4-dienyl]-4-methyl-5-(N'-methylcarbamimidoyl)thiophene-3-carboxamide
SMILESC/N=C(\N)c1scc(C(=O)NC/C(C)=C\C=C(/C)N)c1C
InChIInChI=1S/C15H22N4OS/c1-9(5-6-10(2)16)7-19-15(20)12-8-21-13(11(12)3)14(17)18-4/h5-6,8H,7,16H2,1-4H3,(H2,17,18)(H,19,20)/b9-5-,10-6+
InChIKeyYJFZUYGCWYOJBT-VTBWALSUSA-N
XLogP1.93
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.44
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 N-[(2Z,4E)-5-amino-2-methylhexa-2,4-dienyl]-4-methyl-5-(N'-methylcarbamimidoyl)thiophene-3-carboxamide?
The IUPAC name of N-[(2Z,4E)-5-amino-2-methylhexa-2,4-dienyl]-4-methyl-5-(N'-methylcarbamimidoyl)thiophene-3-carboxamide (CID 126690543) is N-[(2Z,4E)-5-amino-2-methylhexa-2,4-dienyl]-4-methyl-5-(N'-methylcarbamimidoyl)thiophene-3-carboxamide.
What is the SMILES notation for N-[(2Z,4E)-5-amino-2-methylhexa-2,4-dienyl]-4-methyl-5-(N'-methylcarbamimidoyl)thiophene-3-carboxamide?
The canonical SMILES for N-[(2Z,4E)-5-amino-2-methylhexa-2,4-dienyl]-4-methyl-5-(N'-methylcarbamimidoyl)thiophene-3-carboxamide is C/N=C(\N)c1scc(C(=O)NC/C(C)=C\C=C(/C)N)c1C.
What is the InChIKey of N-[(2Z,4E)-5-amino-2-methylhexa-2,4-dienyl]-4-methyl-5-(N'-methylcarbamimidoyl)thiophene-3-carboxamide?
The InChIKey is YJFZUYGCWYOJBT-VTBWALSUSA-N. The full InChI is InChI=1S/C15H22N4OS/c1-9(5-6-10(2)16)7-19-15(20)12-8-21-13(11(12)3)14(17)18-4/h5-6,8H,7,16H2,1-4H3,(H2,17,18)(H,19,20)/b9-5-,10-6+.
What are the key properties of N-[(2Z,4E)-5-amino-2-methylhexa-2,4-dienyl]-4-methyl-5-(N'-methylcarbamimidoyl)thiophene-3-carboxamide?
N-[(2Z,4E)-5-amino-2-methylhexa-2,4-dienyl]-4-methyl-5-(N'-methylcarbamimidoyl)thiophene-3-carboxamide has a molecular weight of 306.44 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4E)-5-amino-2-methylhexa-2,4-dienyl]-4-methyl-5-(N'-methylcarbamimidoyl)thiophene-3-carboxamide is sourced from PubChem (CID 126690543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).