1-[5-[chloro(difluoro)methyl]-1,3,4-thiadiazol-2-yl]-3-prop-2-enylurea

C7H7ClF2N4OS — CID 21417197

IUPAC1-[5-[chloro(difluoro)methyl]-1,3,4-thiadiazol-2-yl]-3-prop-2-enylurea
SMILESC=CCNC(=O)Nc1nnc(C(F)(F)Cl)s1
InChIInChI=1S/C7H7ClF2N4OS/c1-2-3-11-5(15)12-6-14-13-4(16-6)7(8,9)10/h2H,1,3H2,(H2,11,12,14,15)
InChIKeyDSIQVABHJUDBIE-UHFFFAOYSA-N
MW268.68 g/mol
LogP2.13
Rot. Bonds4

About 1-[5-[chloro(difluoro)methyl]-1,3,4-thiadiazol-2-yl]-3-prop-2-enylurea

1-[5-[chloro(difluoro)methyl]-1,3,4-thiadiazol-2-yl]-3-prop-2-enylurea (PubChem CID 21417197) has the molecular formula C7H7ClF2N4OS and a molecular weight of 268.68 g/mol. Its IUPAC name is 1-[5-[chloro(difluoro)methyl]-1,3,4-thiadiazol-2-yl]-3-prop-2-enylurea.

Molecular Properties

Compound Name1-[5-[chloro(difluoro)methyl]-1,3,4-thiadiazol-2-yl]-3-prop-2-enylurea
PubChem CID21417197
Molecular FormulaC7H7ClF2N4OS
Molecular Weight268.68 g/mol
Exact Mass268.00
IUPAC Name1-[5-[chloro(difluoro)methyl]-1,3,4-thiadiazol-2-yl]-3-prop-2-enylurea
SMILESC=CCNC(=O)Nc1nnc(C(F)(F)Cl)s1
InChIInChI=1S/C7H7ClF2N4OS/c1-2-3-11-5(15)12-6-14-13-4(16-6)7(8,9)10/h2H,1,3H2,(H2,11,12,14,15)
InChIKeyDSIQVABHJUDBIE-UHFFFAOYSA-N
XLogP2.13
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.68
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[5-[chloro(difluoro)methyl]-1,3,4-thiadiazol-2-yl]-3-prop-2-enylurea 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 1-[5-[chloro(difluoro)methyl]-1,3,4-thiadiazol-2-yl]-3-prop-2-enylurea?
The IUPAC name of 1-[5-[chloro(difluoro)methyl]-1,3,4-thiadiazol-2-yl]-3-prop-2-enylurea (CID 21417197) is 1-[5-[chloro(difluoro)methyl]-1,3,4-thiadiazol-2-yl]-3-prop-2-enylurea.
What is the SMILES notation for 1-[5-[chloro(difluoro)methyl]-1,3,4-thiadiazol-2-yl]-3-prop-2-enylurea?
The canonical SMILES for 1-[5-[chloro(difluoro)methyl]-1,3,4-thiadiazol-2-yl]-3-prop-2-enylurea is C=CCNC(=O)Nc1nnc(C(F)(F)Cl)s1.
What is the InChIKey of 1-[5-[chloro(difluoro)methyl]-1,3,4-thiadiazol-2-yl]-3-prop-2-enylurea?
The InChIKey is DSIQVABHJUDBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClF2N4OS/c1-2-3-11-5(15)12-6-14-13-4(16-6)7(8,9)10/h2H,1,3H2,(H2,11,12,14,15).
What are the key properties of 1-[5-[chloro(difluoro)methyl]-1,3,4-thiadiazol-2-yl]-3-prop-2-enylurea?
1-[5-[chloro(difluoro)methyl]-1,3,4-thiadiazol-2-yl]-3-prop-2-enylurea has a molecular weight of 268.68 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[chloro(difluoro)methyl]-1,3,4-thiadiazol-2-yl]-3-prop-2-enylurea is sourced from PubChem (CID 21417197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).