N-[[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]methyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide

C15H15N3OS3 — CID 99589839

IUPACN-[[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]methyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(=S)s1)NC[C@@H]1[C@H]2Cc3ccccc3[C@H]12
InChIInChI=1S/C15H15N3OS3/c19-12(7-21-15-18-17-14(20)22-15)16-6-11-10-5-8-3-1-2-4-9(8)13(10)11/h1-4,10-11,13H,5-7H2,(H,16,19)(H,17,20)/t10-,11-,13+/m1/s1
InChIKeyZZXOHKUZLXQZQW-WZRBSPASSA-N
MW349.51 g/mol
LogP2.99
Rot. Bonds5

About N-[[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]methyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide

N-[[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]methyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide (PubChem CID 99589839) has the molecular formula C15H15N3OS3 and a molecular weight of 349.51 g/mol. Its IUPAC name is N-[[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]methyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]methyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide
PubChem CID99589839
Molecular FormulaC15H15N3OS3
Molecular Weight349.51 g/mol
Exact Mass349.04
IUPAC NameN-[[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]methyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(=S)s1)NC[C@@H]1[C@H]2Cc3ccccc3[C@H]12
InChIInChI=1S/C15H15N3OS3/c19-12(7-21-15-18-17-14(20)22-15)16-6-11-10-5-8-3-1-2-4-9(8)13(10)11/h1-4,10-11,13H,5-7H2,(H,16,19)(H,17,20)/t10-,11-,13+/m1/s1
InChIKeyZZXOHKUZLXQZQW-WZRBSPASSA-N
XLogP2.99
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.51
LogP ≤ 52.99
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-[[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]methyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide?
The IUPAC name of N-[[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]methyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide (CID 99589839) is N-[[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]methyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]methyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide?
The canonical SMILES for N-[[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]methyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide is O=C(CSc1n[nH]c(=S)s1)NC[C@@H]1[C@H]2Cc3ccccc3[C@H]12.
What is the InChIKey of N-[[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]methyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide?
The InChIKey is ZZXOHKUZLXQZQW-WZRBSPASSA-N. The full InChI is InChI=1S/C15H15N3OS3/c19-12(7-21-15-18-17-14(20)22-15)16-6-11-10-5-8-3-1-2-4-9(8)13(10)11/h1-4,10-11,13H,5-7H2,(H,16,19)(H,17,20)/t10-,11-,13+/m1/s1.
What are the key properties of N-[[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]methyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide?
N-[[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]methyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide has a molecular weight of 349.51 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]methyl]-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 99589839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).