N-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylpropanamide

C12H14N4OS2 — CID 82176329

IUPACN-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylpropanamide
SMILESCC(Sc1ccccc1)C(=O)Nc1nnc(CN)s1
InChIInChI=1S/C12H14N4OS2/c1-8(18-9-5-3-2-4-6-9)11(17)14-12-16-15-10(7-13)19-12/h2-6,8H,7,13H2,1H3,(H,14,16,17)
InChIKeyCQTCZKRHBMVFSY-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.12
Rot. Bonds5

About N-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylpropanamide

N-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylpropanamide (PubChem CID 82176329) has the molecular formula C12H14N4OS2 and a molecular weight of 294.40 g/mol. Its IUPAC name is N-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylpropanamide
PubChem CID82176329
Molecular FormulaC12H14N4OS2
Molecular Weight294.40 g/mol
Exact Mass294.06
IUPAC NameN-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylpropanamide
SMILESCC(Sc1ccccc1)C(=O)Nc1nnc(CN)s1
InChIInChI=1S/C12H14N4OS2/c1-8(18-9-5-3-2-4-6-9)11(17)14-12-16-15-10(7-13)19-12/h2-6,8H,7,13H2,1H3,(H,14,16,17)
InChIKeyCQTCZKRHBMVFSY-UHFFFAOYSA-N
XLogP2.12
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylpropanamide
CID 7121076
methyl 2-[[5-[[(2S)-2-phenylsulfanylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100591935
2-phenylsulfanyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 75855263
(2S)-2-chloro-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 28732755
(2S)-N-(1,3-benzothiazol-2-yl)-2-phenylsulfanylpropanamide
CID 8882295
N-phenyl-2-phenylsulfanylpropanamide
CID 2889315
2-(4-nitrophenyl)sulfanyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
CID 55360911
(2R)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-quinolin-2-ylsulfanylpropanamide
CID 42272482
(2R)-2-(4-methylphenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 2232086
N-(2-aminoethyl)-2-phenylsulfanylpropanamide
CID 119384370
2-amino-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 119264571
ethyl 2-[2-(2-phenylsulfanylpropanoylamino)-1,3-thiazol-4-yl]acetate
CID 23801603

Frequently Asked Questions

What is the IUPAC name of N-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylpropanamide?
The IUPAC name of N-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylpropanamide (CID 82176329) is N-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylpropanamide.
What is the SMILES notation for N-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylpropanamide?
The canonical SMILES for N-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylpropanamide is CC(Sc1ccccc1)C(=O)Nc1nnc(CN)s1.
What is the InChIKey of N-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylpropanamide?
The InChIKey is CQTCZKRHBMVFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS2/c1-8(18-9-5-3-2-4-6-9)11(17)14-12-16-15-10(7-13)19-12/h2-6,8H,7,13H2,1H3,(H,14,16,17).
What are the key properties of N-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylpropanamide?
N-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylpropanamide has a molecular weight of 294.40 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylpropanamide is sourced from PubChem (CID 82176329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).