N'-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]thiophene-2-carboximidamide;N'-[4-(imidazol-1-ylmethyl)phenyl]thiophene-2-carboximidamide

C31H31N7S2 — CID 70166220

IUPACN'-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]thiophene-2-carboximidamide;N'-[4-(imidazol-1-ylmethyl)phenyl]thiophene-2-carboximidamide
SMILESN/C(=N\c1ccc(Cn2ccnc2)cc1)c1cccs1.N/C(=N\c1ccc(N2CC=CCC2)cc1)c1cccs1
InChIInChI=1S/C16H17N3S.C15H14N4S/c17-16(15-5-4-12-20-15)18-13-6-8-14(9-7-13)19-10-2-1-3-11-19;16-15(14-2-1-9-20-14)18-13-5-3-12(4-6-13)10-19-8-7-17-11-19/h1-2,4-9,12H,3,10-11H2,(H2,17,18);1-9,11H,10H2,(H2,16,18)
InChIKeyQISKOZLKLZDDAR-UHFFFAOYSA-N
MW565.77 g/mol
LogP6.58
Rot. Bonds7

About N'-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]thiophene-2-carboximidamide;N'-[4-(imidazol-1-ylmethyl)phenyl]thiophene-2-carboximidamide

N'-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]thiophene-2-carboximidamide;N'-[4-(imidazol-1-ylmethyl)phenyl]thiophene-2-carboximidamide (PubChem CID 70166220) has the molecular formula C31H31N7S2 and a molecular weight of 565.77 g/mol. Its IUPAC name is N'-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]thiophene-2-carboximidamide;N'-[4-(imidazol-1-ylmethyl)phenyl]thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]thiophene-2-carboximidamide;N'-[4-(imidazol-1-ylmethyl)phenyl]thiophene-2-carboximidamide
PubChem CID70166220
Molecular FormulaC31H31N7S2
Molecular Weight565.77 g/mol
Exact Mass565.21
IUPAC NameN'-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]thiophene-2-carboximidamide;N'-[4-(imidazol-1-ylmethyl)phenyl]thiophene-2-carboximidamide
SMILESN/C(=N\c1ccc(Cn2ccnc2)cc1)c1cccs1.N/C(=N\c1ccc(N2CC=CCC2)cc1)c1cccs1
InChIInChI=1S/C16H17N3S.C15H14N4S/c17-16(15-5-4-12-20-15)18-13-6-8-14(9-7-13)19-10-2-1-3-11-19;16-15(14-2-1-9-20-14)18-13-5-3-12(4-6-13)10-19-8-7-17-11-19/h1-2,4-9,12H,3,10-11H2,(H2,17,18);1-9,11H,10H2,(H2,16,18)
InChIKeyQISKOZLKLZDDAR-UHFFFAOYSA-N
XLogP6.58
TPSA97.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.77
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]thiophene-2-carboximidamide;N'-[4-(imidazol-1-ylmethyl)phenyl]thiophene-2-carboximidamide?
The IUPAC name of N'-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]thiophene-2-carboximidamide;N'-[4-(imidazol-1-ylmethyl)phenyl]thiophene-2-carboximidamide (CID 70166220) is N'-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]thiophene-2-carboximidamide;N'-[4-(imidazol-1-ylmethyl)phenyl]thiophene-2-carboximidamide.
What is the SMILES notation for N'-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]thiophene-2-carboximidamide;N'-[4-(imidazol-1-ylmethyl)phenyl]thiophene-2-carboximidamide?
The canonical SMILES for N'-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]thiophene-2-carboximidamide;N'-[4-(imidazol-1-ylmethyl)phenyl]thiophene-2-carboximidamide is N/C(=N\c1ccc(Cn2ccnc2)cc1)c1cccs1.N/C(=N\c1ccc(N2CC=CCC2)cc1)c1cccs1.
What is the InChIKey of N'-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]thiophene-2-carboximidamide;N'-[4-(imidazol-1-ylmethyl)phenyl]thiophene-2-carboximidamide?
The InChIKey is QISKOZLKLZDDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S.C15H14N4S/c17-16(15-5-4-12-20-15)18-13-6-8-14(9-7-13)19-10-2-1-3-11-19;16-15(14-2-1-9-20-14)18-13-5-3-12(4-6-13)10-19-8-7-17-11-19/h1-2,4-9,12H,3,10-11H2,(H2,17,18);1-9,11H,10H2,(H2,16,18).
What are the key properties of N'-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]thiophene-2-carboximidamide;N'-[4-(imidazol-1-ylmethyl)phenyl]thiophene-2-carboximidamide?
N'-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]thiophene-2-carboximidamide;N'-[4-(imidazol-1-ylmethyl)phenyl]thiophene-2-carboximidamide has a molecular weight of 565.77 g/mol, XLogP of 6.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]thiophene-2-carboximidamide;N'-[4-(imidazol-1-ylmethyl)phenyl]thiophene-2-carboximidamide is sourced from PubChem (CID 70166220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).