N,N-diethyl-2-(5-iodopyrimidin-2-yl)sulfanylethanamine

C10H16IN3S — CID 104843975

IUPACN,N-diethyl-2-(5-iodopyrimidin-2-yl)sulfanylethanamine
SMILESCCN(CC)CCSc1ncc(I)cn1
InChIInChI=1S/C10H16IN3S/c1-3-14(4-2)5-6-15-10-12-7-9(11)8-13-10/h7-8H,3-6H2,1-2H3
InChIKeyNVXLFORASZZZSF-UHFFFAOYSA-N
MW337.23 g/mol
LogP2.52
Rot. Bonds6

About N,N-diethyl-2-(5-iodopyrimidin-2-yl)sulfanylethanamine

N,N-diethyl-2-(5-iodopyrimidin-2-yl)sulfanylethanamine (PubChem CID 104843975) has the molecular formula C10H16IN3S and a molecular weight of 337.23 g/mol. Its IUPAC name is N,N-diethyl-2-(5-iodopyrimidin-2-yl)sulfanylethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-(5-iodopyrimidin-2-yl)sulfanylethanamine
PubChem CID104843975
Molecular FormulaC10H16IN3S
Molecular Weight337.23 g/mol
Exact Mass337.01
IUPAC NameN,N-diethyl-2-(5-iodopyrimidin-2-yl)sulfanylethanamine
SMILESCCN(CC)CCSc1ncc(I)cn1
InChIInChI=1S/C10H16IN3S/c1-3-14(4-2)5-6-15-10-12-7-9(11)8-13-10/h7-8H,3-6H2,1-2H3
InChIKeyNVXLFORASZZZSF-UHFFFAOYSA-N
XLogP2.52
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.23
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(5-iodopyrimidin-2-yl)sulfanylethanamine?
The IUPAC name of N,N-diethyl-2-(5-iodopyrimidin-2-yl)sulfanylethanamine (CID 104843975) is N,N-diethyl-2-(5-iodopyrimidin-2-yl)sulfanylethanamine.
What is the SMILES notation for N,N-diethyl-2-(5-iodopyrimidin-2-yl)sulfanylethanamine?
The canonical SMILES for N,N-diethyl-2-(5-iodopyrimidin-2-yl)sulfanylethanamine is CCN(CC)CCSc1ncc(I)cn1.
What is the InChIKey of N,N-diethyl-2-(5-iodopyrimidin-2-yl)sulfanylethanamine?
The InChIKey is NVXLFORASZZZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16IN3S/c1-3-14(4-2)5-6-15-10-12-7-9(11)8-13-10/h7-8H,3-6H2,1-2H3.
What are the key properties of N,N-diethyl-2-(5-iodopyrimidin-2-yl)sulfanylethanamine?
N,N-diethyl-2-(5-iodopyrimidin-2-yl)sulfanylethanamine has a molecular weight of 337.23 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(5-iodopyrimidin-2-yl)sulfanylethanamine is sourced from PubChem (CID 104843975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).