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

C15H14N4OS — CID 106399554

IUPAC4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]naphthalene-1-carbothioamide
SMILESCc1nc(CNc2ccc(C(N)=S)c3ccccc23)no1
InChIInChI=1S/C15H14N4OS/c1-9-18-14(19-20-9)8-17-13-7-6-12(15(16)21)10-4-2-3-5-11(10)13/h2-7,17H,8H2,1H3,(H2,16,21)
InChIKeyGCEKEPFVYGMCBH-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.78
Rot. Bonds4

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

4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]naphthalene-1-carbothioamide (PubChem CID 106399554) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]naphthalene-1-carbothioamide.

Molecular Properties

Compound Name4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]naphthalene-1-carbothioamide
PubChem CID106399554
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC Name4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]naphthalene-1-carbothioamide
SMILESCc1nc(CNc2ccc(C(N)=S)c3ccccc23)no1
InChIInChI=1S/C15H14N4OS/c1-9-18-14(19-20-9)8-17-13-7-6-12(15(16)21)10-4-2-3-5-11(10)13/h2-7,17H,8H2,1H3,(H2,16,21)
InChIKeyGCEKEPFVYGMCBH-UHFFFAOYSA-N
XLogP2.78
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]pyridine-3-carbothioamide
CID 114183857
4-[(5-methyl-1,3-oxazol-2-yl)methylamino]naphthalene-1-carbothioamide
CID 106372530
5-fluoro-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide
CID 106418026
2-tert-butyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 113252882
5-amino-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoic acid
CID 106407259
3-methyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide
CID 106418030
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]pyridine-4-carbothioamide
CID 114183854
2,3,4-trifluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 103742013
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,4-benzotriazin-3-amine
CID 114184263
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]quinolin-2-amine
CID 113243841
2,4-dibromo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 103746510
2,5-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 103741958

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]naphthalene-1-carbothioamide?
The IUPAC name of 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]naphthalene-1-carbothioamide (CID 106399554) is 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]naphthalene-1-carbothioamide.
What is the SMILES notation for 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]naphthalene-1-carbothioamide?
The canonical SMILES for 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]naphthalene-1-carbothioamide is Cc1nc(CNc2ccc(C(N)=S)c3ccccc23)no1.
What is the InChIKey of 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]naphthalene-1-carbothioamide?
The InChIKey is GCEKEPFVYGMCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4OS/c1-9-18-14(19-20-9)8-17-13-7-6-12(15(16)21)10-4-2-3-5-11(10)13/h2-7,17H,8H2,1H3,(H2,16,21).
What are the key properties of 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]naphthalene-1-carbothioamide?
4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]naphthalene-1-carbothioamide has a molecular weight of 298.37 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]naphthalene-1-carbothioamide is sourced from PubChem (CID 106399554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).