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

C10H10N4OS2 — CID 4021021

IUPAC1-methyl-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea
SMILESCNC(=S)Nc1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C10H10N4OS2/c1-11-9(16)12-7-4-2-6(3-5-7)8-13-14-10(17)15-8/h2-5H,1H3,(H,14,17)(H2,11,12,16)
InChIKeyFVXQGUZXJNFVPK-UHFFFAOYSA-N
MW266.35 g/mol
LogP2.32
Rot. Bonds2

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

1-methyl-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea (PubChem CID 4021021) has the molecular formula C10H10N4OS2 and a molecular weight of 266.35 g/mol. Its IUPAC name is 1-methyl-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea
PubChem CID4021021
Molecular FormulaC10H10N4OS2
Molecular Weight266.35 g/mol
Exact Mass266.03
IUPAC Name1-methyl-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea
SMILESCNC(=S)Nc1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C10H10N4OS2/c1-11-9(16)12-7-4-2-6(3-5-7)8-13-14-10(17)15-8/h2-5H,1H3,(H,14,17)(H2,11,12,16)
InChIKeyFVXQGUZXJNFVPK-UHFFFAOYSA-N
XLogP2.32
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 52.32
H-Bond Donors ≤ 53
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-methyl-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea?
The IUPAC name of 1-methyl-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea (CID 4021021) is 1-methyl-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea.
What is the SMILES notation for 1-methyl-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea?
The canonical SMILES for 1-methyl-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea is CNC(=S)Nc1ccc(-c2n[nH]c(=S)o2)cc1.
What is the InChIKey of 1-methyl-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea?
The InChIKey is FVXQGUZXJNFVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4OS2/c1-11-9(16)12-7-4-2-6(3-5-7)8-13-14-10(17)15-8/h2-5H,1H3,(H,14,17)(H2,11,12,16).
What are the key properties of 1-methyl-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea?
1-methyl-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea has a molecular weight of 266.35 g/mol, XLogP of 2.32, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea is sourced from PubChem (CID 4021021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).