1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)thiourea

C10H11N3OS — CID 1472997

IUPAC1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)thiourea
SMILESCNC(=S)Nc1ccc2nc(C)oc2c1
InChIInChI=1S/C10H11N3OS/c1-6-12-8-4-3-7(5-9(8)14-6)13-10(15)11-2/h3-5H,1-2H3,(H2,11,13,15)
InChIKeyNINZMKKXHNOYNP-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.05
Rot. Bonds1

About 1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)thiourea

1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)thiourea (PubChem CID 1472997) has the molecular formula C10H11N3OS and a molecular weight of 221.28 g/mol. Its IUPAC name is 1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)thiourea.

Molecular Properties

Compound Name1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)thiourea
PubChem CID1472997
Molecular FormulaC10H11N3OS
Molecular Weight221.28 g/mol
Exact Mass221.06
IUPAC Name1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)thiourea
SMILESCNC(=S)Nc1ccc2nc(C)oc2c1
InChIInChI=1S/C10H11N3OS/c1-6-12-8-4-3-7(5-9(8)14-6)13-10(15)11-2/h3-5H,1-2H3,(H2,11,13,15)
InChIKeyNINZMKKXHNOYNP-UHFFFAOYSA-N
XLogP2.05
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.05
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-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)thiourea?
The IUPAC name of 1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)thiourea (CID 1472997) is 1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)thiourea.
What is the SMILES notation for 1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)thiourea?
The canonical SMILES for 1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)thiourea is CNC(=S)Nc1ccc2nc(C)oc2c1.
What is the InChIKey of 1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)thiourea?
The InChIKey is NINZMKKXHNOYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3OS/c1-6-12-8-4-3-7(5-9(8)14-6)13-10(15)11-2/h3-5H,1-2H3,(H2,11,13,15).
What are the key properties of 1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)thiourea?
1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)thiourea has a molecular weight of 221.28 g/mol, XLogP of 2.05, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)thiourea is sourced from PubChem (CID 1472997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).