N-(3-aminopropyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide

C6H9ClN4OS — CID 80619306

IUPACN-(3-aminopropyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide
SMILESNCCCNC(=O)c1nnc(Cl)s1
InChIInChI=1S/C6H9ClN4OS/c7-6-11-10-5(13-6)4(12)9-3-1-2-8/h1-3,8H2,(H,9,12)
InChIKeyNQSHWYGEMPMNEA-UHFFFAOYSA-N
MW220.68 g/mol
LogP0.27
Rot. Bonds4

About N-(3-aminopropyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide

N-(3-aminopropyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80619306) has the molecular formula C6H9ClN4OS and a molecular weight of 220.68 g/mol. Its IUPAC name is N-(3-aminopropyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide
PubChem CID80619306
Molecular FormulaC6H9ClN4OS
Molecular Weight220.68 g/mol
Exact Mass220.02
IUPAC NameN-(3-aminopropyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide
SMILESNCCCNC(=O)c1nnc(Cl)s1
InChIInChI=1S/C6H9ClN4OS/c7-6-11-10-5(13-6)4(12)9-3-1-2-8/h1-3,8H2,(H,9,12)
InChIKeyNQSHWYGEMPMNEA-UHFFFAOYSA-N
XLogP0.27
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.68
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(3-aminopropyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(4-amino-4-oxobutyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide
CID 80624913
5-chloro-N-(3-hydroxypropyl)-1,3,4-thiadiazole-2-carboxamide
CID 80625182
5-chloro-N-(2-cyclopropylethyl)-1,3,4-thiadiazole-2-carboxamide
CID 80619704
N-(2-aminoethyl)-5-methyl-1,3,4-thiadiazole-2-carboxamide
CID 53397288
5-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-1,3,4-thiadiazole-2-carboxamide
CID 80619552
5-chloro-N-(2-prop-2-ynylsulfanylethyl)-1,3,4-thiadiazole-2-carboxamide
CID 106427248
5-chloro-N-(thietan-3-ylmethyl)-1,3,4-thiadiazole-2-carboxamide
CID 164661256
5-chloro-N-[2-(2-methylphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide
CID 80618039
5-chloro-N-[2-(oxolan-2-yl)ethyl]-1,3,4-thiadiazole-2-carboxamide
CID 80625558
5-chloro-N-[(1-hydroxycyclopentyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 80619325
5-chloro-N-(3-phenylbutyl)-1,3,4-thiadiazole-2-carboxamide
CID 80619556
5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-1,3,4-thiadiazole-2-carboxamide
CID 103005665

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(3-aminopropyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide (CID 80619306) is N-(3-aminopropyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide is NCCCNC(=O)c1nnc(Cl)s1.
What is the InChIKey of N-(3-aminopropyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is NQSHWYGEMPMNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN4OS/c7-6-11-10-5(13-6)4(12)9-3-1-2-8/h1-3,8H2,(H,9,12).
What are the key properties of N-(3-aminopropyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide?
N-(3-aminopropyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 220.68 g/mol, XLogP of 0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80619306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).