1-[(3-methoxy-1,2-thiazol-5-yl)methyl]-3-methylthiourea

C7H11N3OS2 — CID 130900513

IUPAC1-[(3-methoxy-1,2-thiazol-5-yl)methyl]-3-methylthiourea
SMILESCNC(=S)NCc1cc(OC)ns1
InChIInChI=1S/C7H11N3OS2/c1-8-7(12)9-4-5-3-6(11-2)10-13-5/h3H,4H2,1-2H3,(H2,8,9,12)
InChIKeyPWUMPOHTHFEKDZ-UHFFFAOYSA-N
MW217.32 g/mol
LogP0.75
Rot. Bonds3

About 1-[(3-methoxy-1,2-thiazol-5-yl)methyl]-3-methylthiourea

1-[(3-methoxy-1,2-thiazol-5-yl)methyl]-3-methylthiourea (PubChem CID 130900513) has the molecular formula C7H11N3OS2 and a molecular weight of 217.32 g/mol. Its IUPAC name is 1-[(3-methoxy-1,2-thiazol-5-yl)methyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[(3-methoxy-1,2-thiazol-5-yl)methyl]-3-methylthiourea
PubChem CID130900513
Molecular FormulaC7H11N3OS2
Molecular Weight217.32 g/mol
Exact Mass217.03
IUPAC Name1-[(3-methoxy-1,2-thiazol-5-yl)methyl]-3-methylthiourea
SMILESCNC(=S)NCc1cc(OC)ns1
InChIInChI=1S/C7H11N3OS2/c1-8-7(12)9-4-5-3-6(11-2)10-13-5/h3H,4H2,1-2H3,(H2,8,9,12)
InChIKeyPWUMPOHTHFEKDZ-UHFFFAOYSA-N
XLogP0.75
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 50.75
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-[(3-methoxy-1,2-thiazol-5-yl)methyl]-3-methylthiourea?
The IUPAC name of 1-[(3-methoxy-1,2-thiazol-5-yl)methyl]-3-methylthiourea (CID 130900513) is 1-[(3-methoxy-1,2-thiazol-5-yl)methyl]-3-methylthiourea.
What is the SMILES notation for 1-[(3-methoxy-1,2-thiazol-5-yl)methyl]-3-methylthiourea?
The canonical SMILES for 1-[(3-methoxy-1,2-thiazol-5-yl)methyl]-3-methylthiourea is CNC(=S)NCc1cc(OC)ns1.
What is the InChIKey of 1-[(3-methoxy-1,2-thiazol-5-yl)methyl]-3-methylthiourea?
The InChIKey is PWUMPOHTHFEKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3OS2/c1-8-7(12)9-4-5-3-6(11-2)10-13-5/h3H,4H2,1-2H3,(H2,8,9,12).
What are the key properties of 1-[(3-methoxy-1,2-thiazol-5-yl)methyl]-3-methylthiourea?
1-[(3-methoxy-1,2-thiazol-5-yl)methyl]-3-methylthiourea has a molecular weight of 217.32 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxy-1,2-thiazol-5-yl)methyl]-3-methylthiourea is sourced from PubChem (CID 130900513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).