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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-Aminophenyl)-1,3-benzoxazol-6-amine
CID 542899
N-methyl-N'-(2-methyl-1,3-benzoxazol-6-yl)urea
CID 2824070
N-(1,3-benzoxazol-6-yl)-N'-phenylurea
CID 3845234
N-6-Benzoxazolyl-N'-ethylthiourea
CID 3845244
2,2,2-trifluoro-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide
CID 1473012
3-[2-(1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridine-2-thione
CID 3000437
N-[4-(6-acetamido-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 831341
2-Phenyl-1,3-benzoxazol-6-amine
CID 762546
2-Methyl-6-nitrobenzoxazole
CID 79766
1,3-Benzoxazol-6-amine
CID 584120
2-Methyl-1,3-benzoxazol-6-amine
CID 590539
N-(2-phenyl-1,3-benzoxazol-6-yl)acetamide
CID 1084683

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).