N-(5-amino-6-chloro-2-propylpyrimidin-4-yl)-N-benzylthiohydroxylamine

C14H17ClN4S — CID 140811383

IUPACN-(5-amino-6-chloro-2-propylpyrimidin-4-yl)-N-benzylthiohydroxylamine
SMILESCCCc1nc(Cl)c(N)c(N(S)Cc2ccccc2)n1
InChIInChI=1S/C14H17ClN4S/c1-2-6-11-17-13(15)12(16)14(18-11)19(20)9-10-7-4-3-5-8-10/h3-5,7-8,20H,2,6,9,16H2,1H3
InChIKeyJGOKCIUQPLWFFM-UHFFFAOYSA-N
MW308.84 g/mol
LogP3.52
Rot. Bonds5

About N-(5-amino-6-chloro-2-propylpyrimidin-4-yl)-N-benzylthiohydroxylamine

N-(5-amino-6-chloro-2-propylpyrimidin-4-yl)-N-benzylthiohydroxylamine (PubChem CID 140811383) has the molecular formula C14H17ClN4S and a molecular weight of 308.84 g/mol. Its IUPAC name is N-(5-amino-6-chloro-2-propylpyrimidin-4-yl)-N-benzylthiohydroxylamine.

Molecular Properties

Compound NameN-(5-amino-6-chloro-2-propylpyrimidin-4-yl)-N-benzylthiohydroxylamine
PubChem CID140811383
Molecular FormulaC14H17ClN4S
Molecular Weight308.84 g/mol
Exact Mass308.09
IUPAC NameN-(5-amino-6-chloro-2-propylpyrimidin-4-yl)-N-benzylthiohydroxylamine
SMILESCCCc1nc(Cl)c(N)c(N(S)Cc2ccccc2)n1
InChIInChI=1S/C14H17ClN4S/c1-2-6-11-17-13(15)12(16)14(18-11)19(20)9-10-7-4-3-5-8-10/h3-5,7-8,20H,2,6,9,16H2,1H3
InChIKeyJGOKCIUQPLWFFM-UHFFFAOYSA-N
XLogP3.52
TPSA55.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.84
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-amino-6-chloro-2-propylpyrimidin-4-yl)-N-benzylthiohydroxylamine?
The IUPAC name of N-(5-amino-6-chloro-2-propylpyrimidin-4-yl)-N-benzylthiohydroxylamine (CID 140811383) is N-(5-amino-6-chloro-2-propylpyrimidin-4-yl)-N-benzylthiohydroxylamine.
What is the SMILES notation for N-(5-amino-6-chloro-2-propylpyrimidin-4-yl)-N-benzylthiohydroxylamine?
The canonical SMILES for N-(5-amino-6-chloro-2-propylpyrimidin-4-yl)-N-benzylthiohydroxylamine is CCCc1nc(Cl)c(N)c(N(S)Cc2ccccc2)n1.
What is the InChIKey of N-(5-amino-6-chloro-2-propylpyrimidin-4-yl)-N-benzylthiohydroxylamine?
The InChIKey is JGOKCIUQPLWFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4S/c1-2-6-11-17-13(15)12(16)14(18-11)19(20)9-10-7-4-3-5-8-10/h3-5,7-8,20H,2,6,9,16H2,1H3.
What are the key properties of N-(5-amino-6-chloro-2-propylpyrimidin-4-yl)-N-benzylthiohydroxylamine?
N-(5-amino-6-chloro-2-propylpyrimidin-4-yl)-N-benzylthiohydroxylamine has a molecular weight of 308.84 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-6-chloro-2-propylpyrimidin-4-yl)-N-benzylthiohydroxylamine is sourced from PubChem (CID 140811383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).