N'-[3-[[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylamino]methyl]phenyl]thiophene-2-carboximidamide

C25H31N3OS — CID 22646267

IUPACN'-[3-[[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylamino]methyl]phenyl]thiophene-2-carboximidamide
SMILESCC(C)c1cc(CNCc2cccc(/N=C(\N)c3cccs3)c2)cc(C(C)C)c1O
InChIInChI=1S/C25H31N3OS/c1-16(2)21-12-19(13-22(17(3)4)24(21)29)15-27-14-18-7-5-8-20(11-18)28-25(26)23-9-6-10-30-23/h5-13,16-17,27,29H,14-15H2,1-4H3,(H2,26,28)
InChIKeyGAMIVRJGUJJJGP-UHFFFAOYSA-N
MW421.61 g/mol
LogP6.03
Rot. Bonds8

About N'-[3-[[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylamino]methyl]phenyl]thiophene-2-carboximidamide

N'-[3-[[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylamino]methyl]phenyl]thiophene-2-carboximidamide (PubChem CID 22646267) has the molecular formula C25H31N3OS and a molecular weight of 421.61 g/mol. Its IUPAC name is N'-[3-[[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylamino]methyl]phenyl]thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-[3-[[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylamino]methyl]phenyl]thiophene-2-carboximidamide
PubChem CID22646267
Molecular FormulaC25H31N3OS
Molecular Weight421.61 g/mol
Exact Mass421.22
IUPAC NameN'-[3-[[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylamino]methyl]phenyl]thiophene-2-carboximidamide
SMILESCC(C)c1cc(CNCc2cccc(/N=C(\N)c3cccs3)c2)cc(C(C)C)c1O
InChIInChI=1S/C25H31N3OS/c1-16(2)21-12-19(13-22(17(3)4)24(21)29)15-27-14-18-7-5-8-20(11-18)28-25(26)23-9-6-10-30-23/h5-13,16-17,27,29H,14-15H2,1-4H3,(H2,26,28)
InChIKeyGAMIVRJGUJJJGP-UHFFFAOYSA-N
XLogP6.03
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.61
LogP ≤ 56.03
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'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylamino]methyl]phenyl]thiophene-2-carboximidamide?
The IUPAC name of N'-[3-[[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylamino]methyl]phenyl]thiophene-2-carboximidamide (CID 22646267) is N'-[3-[[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylamino]methyl]phenyl]thiophene-2-carboximidamide.
What is the SMILES notation for N'-[3-[[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylamino]methyl]phenyl]thiophene-2-carboximidamide?
The canonical SMILES for N'-[3-[[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylamino]methyl]phenyl]thiophene-2-carboximidamide is CC(C)c1cc(CNCc2cccc(/N=C(\N)c3cccs3)c2)cc(C(C)C)c1O.
What is the InChIKey of N'-[3-[[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylamino]methyl]phenyl]thiophene-2-carboximidamide?
The InChIKey is GAMIVRJGUJJJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3OS/c1-16(2)21-12-19(13-22(17(3)4)24(21)29)15-27-14-18-7-5-8-20(11-18)28-25(26)23-9-6-10-30-23/h5-13,16-17,27,29H,14-15H2,1-4H3,(H2,26,28).
What are the key properties of N'-[3-[[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylamino]methyl]phenyl]thiophene-2-carboximidamide?
N'-[3-[[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylamino]methyl]phenyl]thiophene-2-carboximidamide has a molecular weight of 421.61 g/mol, XLogP of 6.03, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylamino]methyl]phenyl]thiophene-2-carboximidamide is sourced from PubChem (CID 22646267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).