N-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine

C17H12ClN3S — CID 122193774

IUPACN-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine
SMILESClc1ccc(Nc2ncc3c(n2)-c2ccccc2SC3)cc1
InChIInChI=1S/C17H12ClN3S/c18-12-5-7-13(8-6-12)20-17-19-9-11-10-22-15-4-2-1-3-14(15)16(11)21-17/h1-9H,10H2,(H,19,20,21)
InChIKeyIEPMWOYSCMMVNR-UHFFFAOYSA-N
MW325.82 g/mol
LogP5.15
Rot. Bonds2

About N-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine

N-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine (PubChem CID 122193774) has the molecular formula C17H12ClN3S and a molecular weight of 325.82 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine
PubChem CID122193774
Molecular FormulaC17H12ClN3S
Molecular Weight325.82 g/mol
Exact Mass325.04
IUPAC NameN-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine
SMILESClc1ccc(Nc2ncc3c(n2)-c2ccccc2SC3)cc1
InChIInChI=1S/C17H12ClN3S/c18-12-5-7-13(8-6-12)20-17-19-9-11-10-22-15-4-2-1-3-14(15)16(11)21-17/h1-9H,10H2,(H,19,20,21)
InChIKeyIEPMWOYSCMMVNR-UHFFFAOYSA-N
XLogP5.15
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.82
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine?
The IUPAC name of N-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine (CID 122193774) is N-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine?
The canonical SMILES for N-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine is Clc1ccc(Nc2ncc3c(n2)-c2ccccc2SC3)cc1.
What is the InChIKey of N-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine?
The InChIKey is IEPMWOYSCMMVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3S/c18-12-5-7-13(8-6-12)20-17-19-9-11-10-22-15-4-2-1-3-14(15)16(11)21-17/h1-9H,10H2,(H,19,20,21).
What are the key properties of N-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine?
N-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine has a molecular weight of 325.82 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine is sourced from PubChem (CID 122193774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).