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

C12H15N3OS2 — CID 75415342

IUPAC1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)thiourea
SMILESCc1cc(CN(C)C(=S)NCc2cccs2)no1
InChIInChI=1S/C12H15N3OS2/c1-9-6-10(14-16-9)8-15(2)12(17)13-7-11-4-3-5-18-11/h3-6H,7-8H2,1-2H3,(H,13,17)
InChIKeyYOEKMODIMLNXMW-UHFFFAOYSA-N
MW281.41 g/mol
LogP2.55
Rot. Bonds4

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

1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)thiourea (PubChem CID 75415342) has the molecular formula C12H15N3OS2 and a molecular weight of 281.41 g/mol. Its IUPAC name is 1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)thiourea
PubChem CID75415342
Molecular FormulaC12H15N3OS2
Molecular Weight281.41 g/mol
Exact Mass281.07
IUPAC Name1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)thiourea
SMILESCc1cc(CN(C)C(=S)NCc2cccs2)no1
InChIInChI=1S/C12H15N3OS2/c1-9-6-10(14-16-9)8-15(2)12(17)13-7-11-4-3-5-18-11/h3-6H,7-8H2,1-2H3,(H,13,17)
InChIKeyYOEKMODIMLNXMW-UHFFFAOYSA-N
XLogP2.55
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.41
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]thiophene-2-carboxamide
CID 60753578
(2S)-2-[(S)-(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]-N-(thiophen-2-ylmethyl)propanamide
CID 95062178
2-[methyl(thiophen-2-ylmethylcarbamothioyl)amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 71903136
1-methyl-3-(2-methylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 115570920
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 109424051
1-methyl-3-propan-2-yl-1-(thiophen-2-ylmethyl)thiourea
CID 115570918
3-cyclopropyl-1-methyl-1-(thiophen-2-ylmethyl)thiourea
CID 115570921
5-methyl-N-(2-thiophen-2-ylethyl)-1,2-oxazole-3-carboxamide
CID 51072498
N-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-ylpentanamide
CID 5234627
3-amino-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]propanamide
CID 43588860
6-bromo-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyridine-2-carboxamide
CID 103875136
N,N'-bis(thiophen-2-ylmethyl)oxamide
CID 6421749

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)thiourea (CID 75415342) is 1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)thiourea is Cc1cc(CN(C)C(=S)NCc2cccs2)no1.
What is the InChIKey of 1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)thiourea?
The InChIKey is YOEKMODIMLNXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS2/c1-9-6-10(14-16-9)8-15(2)12(17)13-7-11-4-3-5-18-11/h3-6H,7-8H2,1-2H3,(H,13,17).
What are the key properties of 1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)thiourea?
1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)thiourea has a molecular weight of 281.41 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 75415342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).