4-(difluoromethyl)-N-propan-2-ylthiadiazole-5-carbothioamide

C7H9F2N3S2 — CID 135153448

IUPAC4-(difluoromethyl)-N-propan-2-ylthiadiazole-5-carbothioamide
SMILESCC(C)NC(=S)c1snnc1C(F)F
InChIInChI=1S/C7H9F2N3S2/c1-3(2)10-7(13)5-4(6(8)9)11-12-14-5/h3,6H,1-2H3,(H,10,13)
InChIKeyZSAQTGJCARRYBO-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.15
Rot. Bonds3

About 4-(difluoromethyl)-N-propan-2-ylthiadiazole-5-carbothioamide

4-(difluoromethyl)-N-propan-2-ylthiadiazole-5-carbothioamide (PubChem CID 135153448) has the molecular formula C7H9F2N3S2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-propan-2-ylthiadiazole-5-carbothioamide.

Molecular Properties

Compound Name4-(difluoromethyl)-N-propan-2-ylthiadiazole-5-carbothioamide
PubChem CID135153448
Molecular FormulaC7H9F2N3S2
Molecular Weight237.30 g/mol
Exact Mass237.02
IUPAC Name4-(difluoromethyl)-N-propan-2-ylthiadiazole-5-carbothioamide
SMILESCC(C)NC(=S)c1snnc1C(F)F
InChIInChI=1S/C7H9F2N3S2/c1-3(2)10-7(13)5-4(6(8)9)11-12-14-5/h3,6H,1-2H3,(H,10,13)
InChIKeyZSAQTGJCARRYBO-UHFFFAOYSA-N
XLogP2.15
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(difluoromethyl)-N-propan-2-ylthiadiazole-5-carbothioamide 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 4-(difluoromethyl)-N-propan-2-ylthiadiazole-5-carbothioamide?
The IUPAC name of 4-(difluoromethyl)-N-propan-2-ylthiadiazole-5-carbothioamide (CID 135153448) is 4-(difluoromethyl)-N-propan-2-ylthiadiazole-5-carbothioamide.
What is the SMILES notation for 4-(difluoromethyl)-N-propan-2-ylthiadiazole-5-carbothioamide?
The canonical SMILES for 4-(difluoromethyl)-N-propan-2-ylthiadiazole-5-carbothioamide is CC(C)NC(=S)c1snnc1C(F)F.
What is the InChIKey of 4-(difluoromethyl)-N-propan-2-ylthiadiazole-5-carbothioamide?
The InChIKey is ZSAQTGJCARRYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2N3S2/c1-3(2)10-7(13)5-4(6(8)9)11-12-14-5/h3,6H,1-2H3,(H,10,13).
What are the key properties of 4-(difluoromethyl)-N-propan-2-ylthiadiazole-5-carbothioamide?
4-(difluoromethyl)-N-propan-2-ylthiadiazole-5-carbothioamide has a molecular weight of 237.30 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-N-propan-2-ylthiadiazole-5-carbothioamide is sourced from PubChem (CID 135153448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).