N-[[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine

C12H21N3S2 — CID 83135568

IUPACN-[[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nnc(CC2CCSCC2)s1
InChIInChI=1S/C12H21N3S2/c1-9(2)13-8-12-15-14-11(17-12)7-10-3-5-16-6-4-10/h9-10,13H,3-8H2,1-2H3
InChIKeyKFVSAHCWJUYDIL-UHFFFAOYSA-N
MW271.45 g/mol
LogP2.72
Rot. Bonds5

About N-[[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine

N-[[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine (PubChem CID 83135568) has the molecular formula C12H21N3S2 and a molecular weight of 271.45 g/mol. Its IUPAC name is N-[[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
PubChem CID83135568
Molecular FormulaC12H21N3S2
Molecular Weight271.45 g/mol
Exact Mass271.12
IUPAC NameN-[[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nnc(CC2CCSCC2)s1
InChIInChI=1S/C12H21N3S2/c1-9(2)13-8-12-15-14-11(17-12)7-10-3-5-16-6-4-10/h9-10,13H,3-8H2,1-2H3
InChIKeyKFVSAHCWJUYDIL-UHFFFAOYSA-N
XLogP2.72
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.45
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-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-[[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine (CID 83135568) is N-[[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine is CC(C)NCc1nnc(CC2CCSCC2)s1.
What is the InChIKey of N-[[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The InChIKey is KFVSAHCWJUYDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S2/c1-9(2)13-8-12-15-14-11(17-12)7-10-3-5-16-6-4-10/h9-10,13H,3-8H2,1-2H3.
What are the key properties of N-[[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
N-[[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine has a molecular weight of 271.45 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 83135568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).