1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylthiourea

C8H13N3OS — CID 79237486

IUPAC1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylthiourea
SMILESCc1noc(C)c1C(C)NC(N)=S
InChIInChI=1S/C8H13N3OS/c1-4(10-8(9)13)7-5(2)11-12-6(7)3/h4H,1-3H3,(H3,9,10,13)
InChIKeyLHTFOIPKRDLZPN-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.19
Rot. Bonds2

About 1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylthiourea

1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylthiourea (PubChem CID 79237486) has the molecular formula C8H13N3OS and a molecular weight of 199.28 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylthiourea.

Molecular Properties

Compound Name1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylthiourea
PubChem CID79237486
Molecular FormulaC8H13N3OS
Molecular Weight199.28 g/mol
Exact Mass199.08
IUPAC Name1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylthiourea
SMILESCc1noc(C)c1C(C)NC(N)=S
InChIInChI=1S/C8H13N3OS/c1-4(10-8(9)13)7-5(2)11-12-6(7)3/h4H,1-3H3,(H3,9,10,13)
InChIKeyLHTFOIPKRDLZPN-UHFFFAOYSA-N
XLogP1.19
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3,5-dimethyl-1,2-oxazol-4-yl)ethylthiourea?
The IUPAC name of 1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylthiourea (CID 79237486) is 1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylthiourea.
What is the SMILES notation for 1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylthiourea?
The canonical SMILES for 1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylthiourea is Cc1noc(C)c1C(C)NC(N)=S.
What is the InChIKey of 1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylthiourea?
The InChIKey is LHTFOIPKRDLZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS/c1-4(10-8(9)13)7-5(2)11-12-6(7)3/h4H,1-3H3,(H3,9,10,13).
What are the key properties of 1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylthiourea?
1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylthiourea has a molecular weight of 199.28 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylthiourea is sourced from PubChem (CID 79237486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).