2-N-[4-(2,5-dichlorothiophen-3-yl)butan-2-yl]-6-methyl-1,3,5-triazine-2,4-diamine

C12H15Cl2N5S — CID 22090881

IUPAC2-N-[4-(2,5-dichlorothiophen-3-yl)butan-2-yl]-6-methyl-1,3,5-triazine-2,4-diamine
SMILESCc1nc(N)nc(NC(C)CCc2cc(Cl)sc2Cl)n1
InChIInChI=1S/C12H15Cl2N5S/c1-6(3-4-8-5-9(13)20-10(8)14)16-12-18-7(2)17-11(15)19-12/h5-6H,3-4H2,1-2H3,(H3,15,16,17,18,19)
InChIKeyMWWHYWBMPVENSI-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.56
Rot. Bonds5

About 2-N-[4-(2,5-dichlorothiophen-3-yl)butan-2-yl]-6-methyl-1,3,5-triazine-2,4-diamine

2-N-[4-(2,5-dichlorothiophen-3-yl)butan-2-yl]-6-methyl-1,3,5-triazine-2,4-diamine (PubChem CID 22090881) has the molecular formula C12H15Cl2N5S and a molecular weight of 332.26 g/mol. Its IUPAC name is 2-N-[4-(2,5-dichlorothiophen-3-yl)butan-2-yl]-6-methyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(2,5-dichlorothiophen-3-yl)butan-2-yl]-6-methyl-1,3,5-triazine-2,4-diamine
PubChem CID22090881
Molecular FormulaC12H15Cl2N5S
Molecular Weight332.26 g/mol
Exact Mass331.04
IUPAC Name2-N-[4-(2,5-dichlorothiophen-3-yl)butan-2-yl]-6-methyl-1,3,5-triazine-2,4-diamine
SMILESCc1nc(N)nc(NC(C)CCc2cc(Cl)sc2Cl)n1
InChIInChI=1S/C12H15Cl2N5S/c1-6(3-4-8-5-9(13)20-10(8)14)16-12-18-7(2)17-11(15)19-12/h5-6H,3-4H2,1-2H3,(H3,15,16,17,18,19)
InChIKeyMWWHYWBMPVENSI-UHFFFAOYSA-N
XLogP3.56
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-N-[4-(2,5-dichlorothiophen-3-yl)butan-2-yl]-6-methyl-1,3,5-triazine-2,4-diamine 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 2-N-[4-(2,5-dichlorothiophen-3-yl)butan-2-yl]-6-methyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[4-(2,5-dichlorothiophen-3-yl)butan-2-yl]-6-methyl-1,3,5-triazine-2,4-diamine (CID 22090881) is 2-N-[4-(2,5-dichlorothiophen-3-yl)butan-2-yl]-6-methyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(2,5-dichlorothiophen-3-yl)butan-2-yl]-6-methyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[4-(2,5-dichlorothiophen-3-yl)butan-2-yl]-6-methyl-1,3,5-triazine-2,4-diamine is Cc1nc(N)nc(NC(C)CCc2cc(Cl)sc2Cl)n1.
What is the InChIKey of 2-N-[4-(2,5-dichlorothiophen-3-yl)butan-2-yl]-6-methyl-1,3,5-triazine-2,4-diamine?
The InChIKey is MWWHYWBMPVENSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2N5S/c1-6(3-4-8-5-9(13)20-10(8)14)16-12-18-7(2)17-11(15)19-12/h5-6H,3-4H2,1-2H3,(H3,15,16,17,18,19).
What are the key properties of 2-N-[4-(2,5-dichlorothiophen-3-yl)butan-2-yl]-6-methyl-1,3,5-triazine-2,4-diamine?
2-N-[4-(2,5-dichlorothiophen-3-yl)butan-2-yl]-6-methyl-1,3,5-triazine-2,4-diamine has a molecular weight of 332.26 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(2,5-dichlorothiophen-3-yl)butan-2-yl]-6-methyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 22090881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).