1,1-dimethyl-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea

C11H12N4OS2 — CID 684335

IUPAC1,1-dimethyl-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea
SMILESCN(C)C(=S)Nc1cccc(-c2n[nH]c(=S)o2)c1
InChIInChI=1S/C11H12N4OS2/c1-15(2)10(17)12-8-5-3-4-7(6-8)9-13-14-11(18)16-9/h3-6H,1-2H3,(H,12,17)(H,14,18)
InChIKeyXFIRRPPZDQWUIW-UHFFFAOYSA-N
MW280.38 g/mol
LogP2.66
Rot. Bonds2

About 1,1-dimethyl-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea

1,1-dimethyl-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea (PubChem CID 684335) has the molecular formula C11H12N4OS2 and a molecular weight of 280.38 g/mol. Its IUPAC name is 1,1-dimethyl-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea.

Molecular Properties

Compound Name1,1-dimethyl-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea
PubChem CID684335
Molecular FormulaC11H12N4OS2
Molecular Weight280.38 g/mol
Exact Mass280.05
IUPAC Name1,1-dimethyl-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea
SMILESCN(C)C(=S)Nc1cccc(-c2n[nH]c(=S)o2)c1
InChIInChI=1S/C11H12N4OS2/c1-15(2)10(17)12-8-5-3-4-7(6-8)9-13-14-11(18)16-9/h3-6H,1-2H3,(H,12,17)(H,14,18)
InChIKeyXFIRRPPZDQWUIW-UHFFFAOYSA-N
XLogP2.66
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1,1-dimethyl-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea?
The IUPAC name of 1,1-dimethyl-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea (CID 684335) is 1,1-dimethyl-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea.
What is the SMILES notation for 1,1-dimethyl-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea?
The canonical SMILES for 1,1-dimethyl-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea is CN(C)C(=S)Nc1cccc(-c2n[nH]c(=S)o2)c1.
What is the InChIKey of 1,1-dimethyl-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea?
The InChIKey is XFIRRPPZDQWUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS2/c1-15(2)10(17)12-8-5-3-4-7(6-8)9-13-14-11(18)16-9/h3-6H,1-2H3,(H,12,17)(H,14,18).
What are the key properties of 1,1-dimethyl-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea?
1,1-dimethyl-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea has a molecular weight of 280.38 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea is sourced from PubChem (CID 684335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).