N'-amino-6-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-2-oxo-1H-pyridine-3-carboximidamide

C28H34N4OS — CID 137279830

IUPACN'-amino-6-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-2-oxo-1H-pyridine-3-carboximidamide
SMILESCCc1ccc(-c2cc(-c3ccc(C4=CCC(C(C)(C)C)CC4)cc3)[nH]c(=O)c2/C(N)=N/N)s1
InChIInChI=1S/C28H34N4OS/c1-5-21-14-15-24(34-21)22-16-23(31-27(33)25(22)26(29)32-30)19-8-6-17(7-9-19)18-10-12-20(13-11-18)28(2,3)4/h6-10,14-16,20H,5,11-13,30H2,1-4H3,(H2,29,32)(H,31,33)
InChIKeyTVFSAYNAVIPKBW-UHFFFAOYSA-N
MW474.67 g/mol
LogP6.14
Rot. Bonds5

About N'-amino-6-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-2-oxo-1H-pyridine-3-carboximidamide

N'-amino-6-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137279830) has the molecular formula C28H34N4OS and a molecular weight of 474.67 g/mol. Its IUPAC name is N'-amino-6-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound NameN'-amino-6-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID137279830
Molecular FormulaC28H34N4OS
Molecular Weight474.67 g/mol
Exact Mass474.25
IUPAC NameN'-amino-6-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-2-oxo-1H-pyridine-3-carboximidamide
SMILESCCc1ccc(-c2cc(-c3ccc(C4=CCC(C(C)(C)C)CC4)cc3)[nH]c(=O)c2/C(N)=N/N)s1
InChIInChI=1S/C28H34N4OS/c1-5-21-14-15-24(34-21)22-16-23(31-27(33)25(22)26(29)32-30)19-8-6-17(7-9-19)18-10-12-20(13-11-18)28(2,3)4/h6-10,14-16,20H,5,11-13,30H2,1-4H3,(H2,29,32)(H,31,33)
InChIKeyTVFSAYNAVIPKBW-UHFFFAOYSA-N
XLogP6.14
TPSA97.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.67
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-amino-6-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of N'-amino-6-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-2-oxo-1H-pyridine-3-carboximidamide (CID 137279830) is N'-amino-6-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for N'-amino-6-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for N'-amino-6-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-2-oxo-1H-pyridine-3-carboximidamide is CCc1ccc(-c2cc(-c3ccc(C4=CCC(C(C)(C)C)CC4)cc3)[nH]c(=O)c2/C(N)=N/N)s1.
What is the InChIKey of N'-amino-6-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is TVFSAYNAVIPKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4OS/c1-5-21-14-15-24(34-21)22-16-23(31-27(33)25(22)26(29)32-30)19-8-6-17(7-9-19)18-10-12-20(13-11-18)28(2,3)4/h6-10,14-16,20H,5,11-13,30H2,1-4H3,(H2,29,32)(H,31,33).
What are the key properties of N'-amino-6-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-2-oxo-1H-pyridine-3-carboximidamide?
N'-amino-6-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 474.67 g/mol, XLogP of 6.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-6-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137279830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).