N-[[2-(3-ethyl-1,4-dithian-2-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine

C16H28N2S3 — CID 114365340

IUPACN-[[2-(3-ethyl-1,4-dithian-2-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine
SMILESCCC1SCCSC1c1nc(C(C)C)c(CNC(C)C)s1
InChIInChI=1S/C16H28N2S3/c1-6-12-15(20-8-7-19-12)16-18-14(10(2)3)13(21-16)9-17-11(4)5/h10-12,15,17H,6-9H2,1-5H3
InChIKeyMPGTWSDZSPIQDT-UHFFFAOYSA-N
MW344.62 g/mol
LogP5.06
Rot. Bonds6

About N-[[2-(3-ethyl-1,4-dithian-2-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine

N-[[2-(3-ethyl-1,4-dithian-2-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine (PubChem CID 114365340) has the molecular formula C16H28N2S3 and a molecular weight of 344.62 g/mol. Its IUPAC name is N-[[2-(3-ethyl-1,4-dithian-2-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(3-ethyl-1,4-dithian-2-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine
PubChem CID114365340
Molecular FormulaC16H28N2S3
Molecular Weight344.62 g/mol
Exact Mass344.14
IUPAC NameN-[[2-(3-ethyl-1,4-dithian-2-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine
SMILESCCC1SCCSC1c1nc(C(C)C)c(CNC(C)C)s1
InChIInChI=1S/C16H28N2S3/c1-6-12-15(20-8-7-19-12)16-18-14(10(2)3)13(21-16)9-17-11(4)5/h10-12,15,17H,6-9H2,1-5H3
InChIKeyMPGTWSDZSPIQDT-UHFFFAOYSA-N
XLogP5.06
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.62
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[2-(3-ethyl-1,4-dithian-2-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine 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-[[2-(3-ethyl-1,4-dithian-2-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(3-ethyl-1,4-dithian-2-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine (CID 114365340) is N-[[2-(3-ethyl-1,4-dithian-2-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(3-ethyl-1,4-dithian-2-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(3-ethyl-1,4-dithian-2-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine is CCC1SCCSC1c1nc(C(C)C)c(CNC(C)C)s1.
What is the InChIKey of N-[[2-(3-ethyl-1,4-dithian-2-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine?
The InChIKey is MPGTWSDZSPIQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2S3/c1-6-12-15(20-8-7-19-12)16-18-14(10(2)3)13(21-16)9-17-11(4)5/h10-12,15,17H,6-9H2,1-5H3.
What are the key properties of N-[[2-(3-ethyl-1,4-dithian-2-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine?
N-[[2-(3-ethyl-1,4-dithian-2-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine has a molecular weight of 344.62 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-ethyl-1,4-dithian-2-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine is sourced from PubChem (CID 114365340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).