N-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C14H14F2N4OS3 — CID 17425622

IUPACN-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESC=CCNc1nnc(SCC(=O)Nc2ccccc2SC(F)F)s1
InChIInChI=1S/C14H14F2N4OS3/c1-2-7-17-13-19-20-14(24-13)22-8-11(21)18-9-5-3-4-6-10(9)23-12(15)16/h2-6,12H,1,7-8H2,(H,17,19)(H,18,21)
InChIKeyCDVPRRRPFJGXNM-UHFFFAOYSA-N
MW388.49 g/mol
LogP4.18
Rot. Bonds9

About N-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 17425622) has the molecular formula C14H14F2N4OS3 and a molecular weight of 388.49 g/mol. Its IUPAC name is N-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID17425622
Molecular FormulaC14H14F2N4OS3
Molecular Weight388.49 g/mol
Exact Mass388.03
IUPAC NameN-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESC=CCNc1nnc(SCC(=O)Nc2ccccc2SC(F)F)s1
InChIInChI=1S/C14H14F2N4OS3/c1-2-7-17-13-19-20-14(24-13)22-8-11(21)18-9-5-3-4-6-10(9)23-12(15)16/h2-6,12H,1,7-8H2,(H,17,19)(H,18,21)
InChIKeyCDVPRRRPFJGXNM-UHFFFAOYSA-N
XLogP4.18
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(5-{[4-(dimethylamino)phenyl]sulfanyl}-1,3,4-thiadiazol-2-yl)butanamide
CID 664935
N-(5-{[4-(dimethylamino)phenyl]sulfanyl}-1,3,4-thiadiazol-2-yl)propanamide
CID 879262
N,N-diethyl-4-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanamide
CID 2400614
N-(4-fluorophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2501872
N-cyclopentyl-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2584876
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 8674388
2-((5-Amino-1,3,4-thiadiazol-2-yl)thio)-N-(3-fluorophenyl)acetamide
CID 754406
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopentylacetamide
CID 2101679
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopropylacetamide
CID 2644916
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 8632260
2-((5-Amino-1,3,4-thiadiazol-2-YL)thio)-N-(4-fluorophenyl)acetamide
CID 673895
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 2503588

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 17425622) is N-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is C=CCNc1nnc(SCC(=O)Nc2ccccc2SC(F)F)s1.
What is the InChIKey of N-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is CDVPRRRPFJGXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N4OS3/c1-2-7-17-13-19-20-14(24-13)22-8-11(21)18-9-5-3-4-6-10(9)23-12(15)16/h2-6,12H,1,7-8H2,(H,17,19)(H,18,21).
What are the key properties of N-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 388.49 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 17425622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).