N'-[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]thiophene-2-carboximidamide

C17H17N5S — CID 18976244

IUPACN'-[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]thiophene-2-carboximidamide
SMILESN/C(=N\c1ccc(CCNc2ncccn2)cc1)c1cccs1
InChIInChI=1S/C17H17N5S/c18-16(15-3-1-12-23-15)22-14-6-4-13(5-7-14)8-11-21-17-19-9-2-10-20-17/h1-7,9-10,12H,8,11H2,(H2,18,22)(H,19,20,21)
InChIKeyCUPHKTHQYCFSIQ-UHFFFAOYSA-N
MW323.43 g/mol
LogP3.23
Rot. Bonds6

About N'-[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]thiophene-2-carboximidamide

N'-[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]thiophene-2-carboximidamide (PubChem CID 18976244) has the molecular formula C17H17N5S and a molecular weight of 323.43 g/mol. Its IUPAC name is N'-[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]thiophene-2-carboximidamide
PubChem CID18976244
Molecular FormulaC17H17N5S
Molecular Weight323.43 g/mol
Exact Mass323.12
IUPAC NameN'-[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]thiophene-2-carboximidamide
SMILESN/C(=N\c1ccc(CCNc2ncccn2)cc1)c1cccs1
InChIInChI=1S/C17H17N5S/c18-16(15-3-1-12-23-15)22-14-6-4-13(5-7-14)8-11-21-17-19-9-2-10-20-17/h1-7,9-10,12H,8,11H2,(H2,18,22)(H,19,20,21)
InChIKeyCUPHKTHQYCFSIQ-UHFFFAOYSA-N
XLogP3.23
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'-[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]thiophene-2-carboximidamide?
The IUPAC name of N'-[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]thiophene-2-carboximidamide (CID 18976244) is N'-[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]thiophene-2-carboximidamide.
What is the SMILES notation for N'-[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]thiophene-2-carboximidamide?
The canonical SMILES for N'-[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]thiophene-2-carboximidamide is N/C(=N\c1ccc(CCNc2ncccn2)cc1)c1cccs1.
What is the InChIKey of N'-[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]thiophene-2-carboximidamide?
The InChIKey is CUPHKTHQYCFSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5S/c18-16(15-3-1-12-23-15)22-14-6-4-13(5-7-14)8-11-21-17-19-9-2-10-20-17/h1-7,9-10,12H,8,11H2,(H2,18,22)(H,19,20,21).
What are the key properties of N'-[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]thiophene-2-carboximidamide?
N'-[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]thiophene-2-carboximidamide has a molecular weight of 323.43 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]thiophene-2-carboximidamide is sourced from PubChem (CID 18976244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).