(2S)-N-carbamoyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C12H11FN4O2S3 — CID 7528771

IUPAC(2S)-N-carbamoyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nn(-c2ccc(F)cc2)c(=S)s1)C(=O)NC(N)=O
InChIInChI=1S/C12H11FN4O2S3/c1-6(9(18)15-10(14)19)21-11-16-17(12(20)22-11)8-4-2-7(13)3-5-8/h2-6H,1H3,(H3,14,15,18,19)/t6-/m0/s1
InChIKeyGKSOIKHFTDCRGG-LURJTMIESA-N
MW358.45 g/mol
LogP2.48
Rot. Bonds4

About (2S)-N-carbamoyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

(2S)-N-carbamoyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 7528771) has the molecular formula C12H11FN4O2S3 and a molecular weight of 358.45 g/mol. Its IUPAC name is (2S)-N-carbamoyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-carbamoyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID7528771
Molecular FormulaC12H11FN4O2S3
Molecular Weight358.45 g/mol
Exact Mass358.00
IUPAC Name(2S)-N-carbamoyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nn(-c2ccc(F)cc2)c(=S)s1)C(=O)NC(N)=O
InChIInChI=1S/C12H11FN4O2S3/c1-6(9(18)15-10(14)19)21-11-16-17(12(20)22-11)8-4-2-7(13)3-5-8/h2-6H,1H3,(H3,14,15,18,19)/t6-/m0/s1
InChIKeyGKSOIKHFTDCRGG-LURJTMIESA-N
XLogP2.48
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 8882622
(2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 8882650
(2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 7528747
(2R)-N-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 7420009
1-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
CID 18127804
N-[(1R)-1-cyclopropylethyl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9075607
N-[2-(difluoromethoxy)phenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 46620415
(2R)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
CID 9484433
1-[4-[(2R)-butan-2-yl]phenyl]-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7914200
1-(4-methylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
CID 18076603
(2S)-N-naphthalen-2-yl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 40987109
N-(4-ethylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 17403660

Frequently Asked Questions

What is the IUPAC name of (2S)-N-carbamoyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-carbamoyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 7528771) is (2S)-N-carbamoyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-carbamoyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-carbamoyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is C[C@H](Sc1nn(-c2ccc(F)cc2)c(=S)s1)C(=O)NC(N)=O.
What is the InChIKey of (2S)-N-carbamoyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is GKSOIKHFTDCRGG-LURJTMIESA-N. The full InChI is InChI=1S/C12H11FN4O2S3/c1-6(9(18)15-10(14)19)21-11-16-17(12(20)22-11)8-4-2-7(13)3-5-8/h2-6H,1H3,(H3,14,15,18,19)/t6-/m0/s1.
What are the key properties of (2S)-N-carbamoyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
(2S)-N-carbamoyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 358.45 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-carbamoyl-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 7528771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).