(2S)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide

C19H19N5OS3 — CID 92528507

IUPAC(2S)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
SMILESCc1nnc(NC(=O)[C@H](C)Sc2ccc(NC(=S)Nc3ccccc3)cc2)s1
InChIInChI=1S/C19H19N5OS3/c1-12(17(25)22-19-24-23-13(2)28-19)27-16-10-8-15(9-11-16)21-18(26)20-14-6-4-3-5-7-14/h3-12H,1-2H3,(H2,20,21,26)(H,22,24,25)/t12-/m0/s1
InChIKeyGYGZXLGECAQNNB-LBPRGKRZSA-N
MW429.60 g/mol
LogP4.77
Rot. Bonds6

About (2S)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide

(2S)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide (PubChem CID 92528507) has the molecular formula C19H19N5OS3 and a molecular weight of 429.60 g/mol. Its IUPAC name is (2S)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
PubChem CID92528507
Molecular FormulaC19H19N5OS3
Molecular Weight429.60 g/mol
Exact Mass429.08
IUPAC Name(2S)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
SMILESCc1nnc(NC(=O)[C@H](C)Sc2ccc(NC(=S)Nc3ccccc3)cc2)s1
InChIInChI=1S/C19H19N5OS3/c1-12(17(25)22-19-24-23-13(2)28-19)27-16-10-8-15(9-11-16)21-18(26)20-14-6-4-3-5-7-14/h3-12H,1-2H3,(H2,20,21,26)(H,22,24,25)/t12-/m0/s1
InChIKeyGYGZXLGECAQNNB-LBPRGKRZSA-N
XLogP4.77
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.60
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 22778143
(2R)-2-(4-methylphenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 2232086
(1S,6R)-6-[[4-[(2S)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 92612106
N-[(Z)-1-(2-chlorophenyl)-3-[4-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19713504
N-phenyl-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide
CID 19712373
N-[(Z)-3-[4-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 19714872
N-phenyl-2-phenylsulfanylpropanamide
CID 2889315
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 19318246
2-(4-acetamidophenyl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 55829286
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 23942509
N-(1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide
CID 19712329
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide
CID 23097229

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide (CID 92528507) is (2S)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide is Cc1nnc(NC(=O)[C@H](C)Sc2ccc(NC(=S)Nc3ccccc3)cc2)s1.
What is the InChIKey of (2S)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide?
The InChIKey is GYGZXLGECAQNNB-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19N5OS3/c1-12(17(25)22-19-24-23-13(2)28-19)27-16-10-8-15(9-11-16)21-18(26)20-14-6-4-3-5-7-14/h3-12H,1-2H3,(H2,20,21,26)(H,22,24,25)/t12-/m0/s1.
What are the key properties of (2S)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide?
(2S)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide has a molecular weight of 429.60 g/mol, XLogP of 4.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide is sourced from PubChem (CID 92528507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).