1-methyl-3-[(5-methyl-1,3-oxazol-2-yl)methyl]thiourea

C7H11N3OS — CID 83814579

IUPAC1-methyl-3-[(5-methyl-1,3-oxazol-2-yl)methyl]thiourea
SMILESCNC(=S)NCc1ncc(C)o1
InChIInChI=1S/C7H11N3OS/c1-5-3-9-6(11-5)4-10-7(12)8-2/h3H,4H2,1-2H3,(H2,8,10,12)
InChIKeyIHUZJNWOKXPQHS-UHFFFAOYSA-N
MW185.25 g/mol
LogP0.58
Rot. Bonds2

About 1-methyl-3-[(5-methyl-1,3-oxazol-2-yl)methyl]thiourea

1-methyl-3-[(5-methyl-1,3-oxazol-2-yl)methyl]thiourea (PubChem CID 83814579) has the molecular formula C7H11N3OS and a molecular weight of 185.25 g/mol. Its IUPAC name is 1-methyl-3-[(5-methyl-1,3-oxazol-2-yl)methyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[(5-methyl-1,3-oxazol-2-yl)methyl]thiourea
PubChem CID83814579
Molecular FormulaC7H11N3OS
Molecular Weight185.25 g/mol
Exact Mass185.06
IUPAC Name1-methyl-3-[(5-methyl-1,3-oxazol-2-yl)methyl]thiourea
SMILESCNC(=S)NCc1ncc(C)o1
InChIInChI=1S/C7H11N3OS/c1-5-3-9-6(11-5)4-10-7(12)8-2/h3H,4H2,1-2H3,(H2,8,10,12)
InChIKeyIHUZJNWOKXPQHS-UHFFFAOYSA-N
XLogP0.58
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-cyclopentyl-3-[(5-methyl-1,3-oxazol-2-yl)methyl]thiourea
CID 106370549
3-(methylamino)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]propanamide
CID 106371442
1-ethyl-3-[(5-methyl-1,3-oxazol-2-yl)methyl]urea
CID 103738715
2-amino-N-[(5-methyl-1,3-oxazol-2-yl)methyl]acetamide
CID 83622965
2-(methylamino)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]propanamide
CID 106371516
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-sulfanylpropanamide
CID 106377758
2-hydroxyethyl N-[(5-methyl-1,3-oxazol-2-yl)methyl]carbamate
CID 106377717
4-(methylamino)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]butanamide
CID 103811586
2-carbamothioyl-3-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]butanamide
CID 106372293
2-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]acetic acid
CID 106374600
4-amino-4-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]pentanamide
CID 103811604
5-(methylamino)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]pyridine-2-carboxamide
CID 114180964

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(5-methyl-1,3-oxazol-2-yl)methyl]thiourea?
The IUPAC name of 1-methyl-3-[(5-methyl-1,3-oxazol-2-yl)methyl]thiourea (CID 83814579) is 1-methyl-3-[(5-methyl-1,3-oxazol-2-yl)methyl]thiourea.
What is the SMILES notation for 1-methyl-3-[(5-methyl-1,3-oxazol-2-yl)methyl]thiourea?
The canonical SMILES for 1-methyl-3-[(5-methyl-1,3-oxazol-2-yl)methyl]thiourea is CNC(=S)NCc1ncc(C)o1.
What is the InChIKey of 1-methyl-3-[(5-methyl-1,3-oxazol-2-yl)methyl]thiourea?
The InChIKey is IHUZJNWOKXPQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3OS/c1-5-3-9-6(11-5)4-10-7(12)8-2/h3H,4H2,1-2H3,(H2,8,10,12).
What are the key properties of 1-methyl-3-[(5-methyl-1,3-oxazol-2-yl)methyl]thiourea?
1-methyl-3-[(5-methyl-1,3-oxazol-2-yl)methyl]thiourea has a molecular weight of 185.25 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(5-methyl-1,3-oxazol-2-yl)methyl]thiourea is sourced from PubChem (CID 83814579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).