N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methylpyrimidin-2-yl)sulfanylethanamine

C12H14ClN3S2 — CID 55092599

IUPACN-[(5-chlorothiophen-2-yl)methyl]-2-(4-methylpyrimidin-2-yl)sulfanylethanamine
SMILESCc1ccnc(SCCNCc2ccc(Cl)s2)n1
InChIInChI=1S/C12H14ClN3S2/c1-9-4-5-15-12(16-9)17-7-6-14-8-10-2-3-11(13)18-10/h2-5,14H,6-8H2,1H3
InChIKeyXSQSRVXDCJFQNT-UHFFFAOYSA-N
MW299.85 g/mol
LogP3.38
Rot. Bonds6

About N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methylpyrimidin-2-yl)sulfanylethanamine

N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methylpyrimidin-2-yl)sulfanylethanamine (PubChem CID 55092599) has the molecular formula C12H14ClN3S2 and a molecular weight of 299.85 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methylpyrimidin-2-yl)sulfanylethanamine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-2-(4-methylpyrimidin-2-yl)sulfanylethanamine
PubChem CID55092599
Molecular FormulaC12H14ClN3S2
Molecular Weight299.85 g/mol
Exact Mass299.03
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-2-(4-methylpyrimidin-2-yl)sulfanylethanamine
SMILESCc1ccnc(SCCNCc2ccc(Cl)s2)n1
InChIInChI=1S/C12H14ClN3S2/c1-9-4-5-15-12(16-9)17-7-6-14-8-10-2-3-11(13)18-10/h2-5,14H,6-8H2,1H3
InChIKeyXSQSRVXDCJFQNT-UHFFFAOYSA-N
XLogP3.38
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.85
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methylpyrimidin-2-yl)sulfanylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methylpyrimidin-2-yl)sulfanylethanamine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methylpyrimidin-2-yl)sulfanylethanamine (CID 55092599) is N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methylpyrimidin-2-yl)sulfanylethanamine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methylpyrimidin-2-yl)sulfanylethanamine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methylpyrimidin-2-yl)sulfanylethanamine is Cc1ccnc(SCCNCc2ccc(Cl)s2)n1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methylpyrimidin-2-yl)sulfanylethanamine?
The InChIKey is XSQSRVXDCJFQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3S2/c1-9-4-5-15-12(16-9)17-7-6-14-8-10-2-3-11(13)18-10/h2-5,14H,6-8H2,1H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methylpyrimidin-2-yl)sulfanylethanamine?
N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methylpyrimidin-2-yl)sulfanylethanamine has a molecular weight of 299.85 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methylpyrimidin-2-yl)sulfanylethanamine is sourced from PubChem (CID 55092599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).