N-[(2S)-1-(2-methylphenyl)propan-2-yl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide

C14H17N3OS3 — CID 124608802

IUPACN-[(2S)-1-(2-methylphenyl)propan-2-yl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide
SMILESCc1ccccc1C[C@H](C)NC(=O)CSc1n[nH]c(=S)s1
InChIInChI=1S/C14H17N3OS3/c1-9-5-3-4-6-11(9)7-10(2)15-12(18)8-20-14-17-16-13(19)21-14/h3-6,10H,7-8H2,1-2H3,(H,15,18)(H,16,19)/t10-/m0/s1
InChIKeyCJZNSGONOFSPFT-JTQLQIEISA-N
MW339.51 g/mol
LogP3.35
Rot. Bonds6

About N-[(2S)-1-(2-methylphenyl)propan-2-yl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide

N-[(2S)-1-(2-methylphenyl)propan-2-yl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide (PubChem CID 124608802) has the molecular formula C14H17N3OS3 and a molecular weight of 339.51 g/mol. Its IUPAC name is N-[(2S)-1-(2-methylphenyl)propan-2-yl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-(2-methylphenyl)propan-2-yl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide
PubChem CID124608802
Molecular FormulaC14H17N3OS3
Molecular Weight339.51 g/mol
Exact Mass339.05
IUPAC NameN-[(2S)-1-(2-methylphenyl)propan-2-yl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide
SMILESCc1ccccc1C[C@H](C)NC(=O)CSc1n[nH]c(=S)s1
InChIInChI=1S/C14H17N3OS3/c1-9-5-3-4-6-11(9)7-10(2)15-12(18)8-20-14-17-16-13(19)21-14/h3-6,10H,7-8H2,1-2H3,(H,15,18)(H,16,19)/t10-/m0/s1
InChIKeyCJZNSGONOFSPFT-JTQLQIEISA-N
XLogP3.35
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(2-methylphenyl)propan-2-yl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide?
The IUPAC name of N-[(2S)-1-(2-methylphenyl)propan-2-yl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide (CID 124608802) is N-[(2S)-1-(2-methylphenyl)propan-2-yl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(2S)-1-(2-methylphenyl)propan-2-yl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(2S)-1-(2-methylphenyl)propan-2-yl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide is Cc1ccccc1C[C@H](C)NC(=O)CSc1n[nH]c(=S)s1.
What is the InChIKey of N-[(2S)-1-(2-methylphenyl)propan-2-yl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide?
The InChIKey is CJZNSGONOFSPFT-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17N3OS3/c1-9-5-3-4-6-11(9)7-10(2)15-12(18)8-20-14-17-16-13(19)21-14/h3-6,10H,7-8H2,1-2H3,(H,15,18)(H,16,19)/t10-/m0/s1.
What are the key properties of N-[(2S)-1-(2-methylphenyl)propan-2-yl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide?
N-[(2S)-1-(2-methylphenyl)propan-2-yl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide has a molecular weight of 339.51 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(2-methylphenyl)propan-2-yl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 124608802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).