N-(cyclohexylideneamino)-6-phenylthieno[2,3-d]pyrimidin-4-amine

C18H18N4S — CID 9409544

IUPACN-(cyclohexylideneamino)-6-phenylthieno[2,3-d]pyrimidin-4-amine
SMILESc1ccc(-c2cc3c(NN=C4CCCCC4)ncnc3s2)cc1
InChIInChI=1S/C18H18N4S/c1-3-7-13(8-4-1)16-11-15-17(19-12-20-18(15)23-16)22-21-14-9-5-2-6-10-14/h1,3-4,7-8,11-12H,2,5-6,9-10H2,(H,19,20,22)
InChIKeyRDGQMILSWOATQB-UHFFFAOYSA-N
MW322.44 g/mol
LogP5.09
Rot. Bonds3

About N-(cyclohexylideneamino)-6-phenylthieno[2,3-d]pyrimidin-4-amine

N-(cyclohexylideneamino)-6-phenylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 9409544) has the molecular formula C18H18N4S and a molecular weight of 322.44 g/mol. Its IUPAC name is N-(cyclohexylideneamino)-6-phenylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(cyclohexylideneamino)-6-phenylthieno[2,3-d]pyrimidin-4-amine
PubChem CID9409544
Molecular FormulaC18H18N4S
Molecular Weight322.44 g/mol
Exact Mass322.13
IUPAC NameN-(cyclohexylideneamino)-6-phenylthieno[2,3-d]pyrimidin-4-amine
SMILESc1ccc(-c2cc3c(NN=C4CCCCC4)ncnc3s2)cc1
InChIInChI=1S/C18H18N4S/c1-3-7-13(8-4-1)16-11-15-17(19-12-20-18(15)23-16)22-21-14-9-5-2-6-10-14/h1,3-4,7-8,11-12H,2,5-6,9-10H2,(H,19,20,22)
InChIKeyRDGQMILSWOATQB-UHFFFAOYSA-N
XLogP5.09
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.44
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-(cyclohexylideneamino)-6-phenylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(cyclohexylideneamino)-6-phenylthieno[2,3-d]pyrimidin-4-amine (CID 9409544) is N-(cyclohexylideneamino)-6-phenylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(cyclohexylideneamino)-6-phenylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(cyclohexylideneamino)-6-phenylthieno[2,3-d]pyrimidin-4-amine is c1ccc(-c2cc3c(NN=C4CCCCC4)ncnc3s2)cc1.
What is the InChIKey of N-(cyclohexylideneamino)-6-phenylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is RDGQMILSWOATQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4S/c1-3-7-13(8-4-1)16-11-15-17(19-12-20-18(15)23-16)22-21-14-9-5-2-6-10-14/h1,3-4,7-8,11-12H,2,5-6,9-10H2,(H,19,20,22).
What are the key properties of N-(cyclohexylideneamino)-6-phenylthieno[2,3-d]pyrimidin-4-amine?
N-(cyclohexylideneamino)-6-phenylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 322.44 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylideneamino)-6-phenylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 9409544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).