4-[(5-methyl-1,3-oxazol-2-yl)methylamino]naphthalene-1-carbothioamide

C16H15N3OS — CID 106372530

IUPAC4-[(5-methyl-1,3-oxazol-2-yl)methylamino]naphthalene-1-carbothioamide
SMILESCc1cnc(CNc2ccc(C(N)=S)c3ccccc23)o1
InChIInChI=1S/C16H15N3OS/c1-10-8-19-15(20-10)9-18-14-7-6-13(16(17)21)11-4-2-3-5-12(11)14/h2-8,18H,9H2,1H3,(H2,17,21)
InChIKeyIHWWDZLRHGLZNK-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.38
Rot. Bonds4

About 4-[(5-methyl-1,3-oxazol-2-yl)methylamino]naphthalene-1-carbothioamide

4-[(5-methyl-1,3-oxazol-2-yl)methylamino]naphthalene-1-carbothioamide (PubChem CID 106372530) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-[(5-methyl-1,3-oxazol-2-yl)methylamino]naphthalene-1-carbothioamide.

Molecular Properties

Compound Name4-[(5-methyl-1,3-oxazol-2-yl)methylamino]naphthalene-1-carbothioamide
PubChem CID106372530
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name4-[(5-methyl-1,3-oxazol-2-yl)methylamino]naphthalene-1-carbothioamide
SMILESCc1cnc(CNc2ccc(C(N)=S)c3ccccc23)o1
InChIInChI=1S/C16H15N3OS/c1-10-8-19-15(20-10)9-18-14-7-6-13(16(17)21)11-4-2-3-5-12(11)14/h2-8,18H,9H2,1H3,(H2,17,21)
InChIKeyIHWWDZLRHGLZNK-UHFFFAOYSA-N
XLogP3.38
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

US11613536, Example 3
CID 134282255
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 84588381
4-[(5-Methyl-1,3-oxazol-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 103773149
2-[(5-Ethyl-1,3-oxazol-2-yl)methylamino]-5-fluorobenzenecarbothioamide
CID 106372435
2-[(5-Ethyl-1,3-oxazol-2-yl)methylamino]-6-fluorobenzenecarbothioamide
CID 106372439
4-[(5-Ethyl-1,3-oxazol-2-yl)methylamino]-3-fluorobenzenecarbothioamide
CID 106372464
4-[(5-Ethyl-1,3-oxazol-2-yl)methylamino]-2-fluorobenzenecarbothioamide
CID 106372478
4-[(5-Ethyl-1,3-oxazol-2-yl)methylamino]-2,3-difluorobenzenecarbothioamide
CID 106372482
5-[(5-Methyl-1,3-oxazol-2-yl)methylamino]-2-(trifluoromethyl)benzenecarbothioamide
CID 106372489
5-Fluoro-2-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzenecarbothioamide
CID 106372493
2-Fluoro-6-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzenecarbothioamide
CID 106372499
2-[(5-Methyl-1,3-oxazol-2-yl)methylamino]-5-(trifluoromethyl)benzenecarbothioamide
CID 106372509

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1,3-oxazol-2-yl)methylamino]naphthalene-1-carbothioamide?
The IUPAC name of 4-[(5-methyl-1,3-oxazol-2-yl)methylamino]naphthalene-1-carbothioamide (CID 106372530) is 4-[(5-methyl-1,3-oxazol-2-yl)methylamino]naphthalene-1-carbothioamide.
What is the SMILES notation for 4-[(5-methyl-1,3-oxazol-2-yl)methylamino]naphthalene-1-carbothioamide?
The canonical SMILES for 4-[(5-methyl-1,3-oxazol-2-yl)methylamino]naphthalene-1-carbothioamide is Cc1cnc(CNc2ccc(C(N)=S)c3ccccc23)o1.
What is the InChIKey of 4-[(5-methyl-1,3-oxazol-2-yl)methylamino]naphthalene-1-carbothioamide?
The InChIKey is IHWWDZLRHGLZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-10-8-19-15(20-10)9-18-14-7-6-13(16(17)21)11-4-2-3-5-12(11)14/h2-8,18H,9H2,1H3,(H2,17,21).
What are the key properties of 4-[(5-methyl-1,3-oxazol-2-yl)methylamino]naphthalene-1-carbothioamide?
4-[(5-methyl-1,3-oxazol-2-yl)methylamino]naphthalene-1-carbothioamide has a molecular weight of 297.38 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1,3-oxazol-2-yl)methylamino]naphthalene-1-carbothioamide is sourced from PubChem (CID 106372530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).