N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-propan-2-ylthiadiazole-5-carboxamide

C10H14ClF2N3OS — CID 107491120

IUPACN-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-propan-2-ylthiadiazole-5-carboxamide
SMILESCC(C)c1nnsc1C(=O)N(CCCl)CC(F)F
InChIInChI=1S/C10H14ClF2N3OS/c1-6(2)8-9(18-15-14-8)10(17)16(4-3-11)5-7(12)13/h6-7H,3-5H2,1-2H3
InChIKeyRWUROBCIESMHIU-UHFFFAOYSA-N
MW297.76 g/mol
LogP2.61
Rot. Bonds6

About N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-propan-2-ylthiadiazole-5-carboxamide

N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-propan-2-ylthiadiazole-5-carboxamide (PubChem CID 107491120) has the molecular formula C10H14ClF2N3OS and a molecular weight of 297.76 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-propan-2-ylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-propan-2-ylthiadiazole-5-carboxamide
PubChem CID107491120
Molecular FormulaC10H14ClF2N3OS
Molecular Weight297.76 g/mol
Exact Mass297.05
IUPAC NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-propan-2-ylthiadiazole-5-carboxamide
SMILESCC(C)c1nnsc1C(=O)N(CCCl)CC(F)F
InChIInChI=1S/C10H14ClF2N3OS/c1-6(2)8-9(18-15-14-8)10(17)16(4-3-11)5-7(12)13/h6-7H,3-5H2,1-2H3
InChIKeyRWUROBCIESMHIU-UHFFFAOYSA-N
XLogP2.61
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-propan-2-ylthiadiazole-5-carboxamide 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-chloroethyl)-N-(2,2-difluoroethyl)-4-propan-2-ylthiadiazole-5-carboxamide?
The IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-propan-2-ylthiadiazole-5-carboxamide (CID 107491120) is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-propan-2-ylthiadiazole-5-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-propan-2-ylthiadiazole-5-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-propan-2-ylthiadiazole-5-carboxamide is CC(C)c1nnsc1C(=O)N(CCCl)CC(F)F.
What is the InChIKey of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-propan-2-ylthiadiazole-5-carboxamide?
The InChIKey is RWUROBCIESMHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClF2N3OS/c1-6(2)8-9(18-15-14-8)10(17)16(4-3-11)5-7(12)13/h6-7H,3-5H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-propan-2-ylthiadiazole-5-carboxamide?
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-propan-2-ylthiadiazole-5-carboxamide has a molecular weight of 297.76 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-propan-2-ylthiadiazole-5-carboxamide is sourced from PubChem (CID 107491120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).