4-chloro-6-(methylideneamino)-2-propylsulfanylpyrimidin-5-amine

C8H11ClN4S — CID 118889125

IUPAC4-chloro-6-(methylideneamino)-2-propylsulfanylpyrimidin-5-amine
SMILESC=Nc1nc(SCCC)nc(Cl)c1N
InChIInChI=1S/C8H11ClN4S/c1-3-4-14-8-12-6(9)5(10)7(11-2)13-8/h2-4,10H2,1H3
InChIKeyPLAOVCJZDKDTFP-UHFFFAOYSA-N
MW230.72 g/mol
LogP2.55
Rot. Bonds4

About 4-chloro-6-(methylideneamino)-2-propylsulfanylpyrimidin-5-amine

4-chloro-6-(methylideneamino)-2-propylsulfanylpyrimidin-5-amine (PubChem CID 118889125) has the molecular formula C8H11ClN4S and a molecular weight of 230.72 g/mol. Its IUPAC name is 4-chloro-6-(methylideneamino)-2-propylsulfanylpyrimidin-5-amine.

Molecular Properties

Compound Name4-chloro-6-(methylideneamino)-2-propylsulfanylpyrimidin-5-amine
PubChem CID118889125
Molecular FormulaC8H11ClN4S
Molecular Weight230.72 g/mol
Exact Mass230.04
IUPAC Name4-chloro-6-(methylideneamino)-2-propylsulfanylpyrimidin-5-amine
SMILESC=Nc1nc(SCCC)nc(Cl)c1N
InChIInChI=1S/C8H11ClN4S/c1-3-4-14-8-12-6(9)5(10)7(11-2)13-8/h2-4,10H2,1H3
InChIKeyPLAOVCJZDKDTFP-UHFFFAOYSA-N
XLogP2.55
TPSA64.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.72
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(methylideneamino)-2-propylsulfanylpyrimidin-5-amine?
The IUPAC name of 4-chloro-6-(methylideneamino)-2-propylsulfanylpyrimidin-5-amine (CID 118889125) is 4-chloro-6-(methylideneamino)-2-propylsulfanylpyrimidin-5-amine.
What is the SMILES notation for 4-chloro-6-(methylideneamino)-2-propylsulfanylpyrimidin-5-amine?
The canonical SMILES for 4-chloro-6-(methylideneamino)-2-propylsulfanylpyrimidin-5-amine is C=Nc1nc(SCCC)nc(Cl)c1N.
What is the InChIKey of 4-chloro-6-(methylideneamino)-2-propylsulfanylpyrimidin-5-amine?
The InChIKey is PLAOVCJZDKDTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN4S/c1-3-4-14-8-12-6(9)5(10)7(11-2)13-8/h2-4,10H2,1H3.
What are the key properties of 4-chloro-6-(methylideneamino)-2-propylsulfanylpyrimidin-5-amine?
4-chloro-6-(methylideneamino)-2-propylsulfanylpyrimidin-5-amine has a molecular weight of 230.72 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(methylideneamino)-2-propylsulfanylpyrimidin-5-amine is sourced from PubChem (CID 118889125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).