5-methyl-2-(oxan-3-ylamino)benzenecarbothioamide

C13H18N2OS — CID 114017096

IUPAC5-methyl-2-(oxan-3-ylamino)benzenecarbothioamide
SMILESCc1ccc(NC2CCCOC2)c(C(N)=S)c1
InChIInChI=1S/C13H18N2OS/c1-9-4-5-12(11(7-9)13(14)17)15-10-3-2-6-16-8-10/h4-5,7,10,15H,2-3,6,8H2,1H3,(H2,14,17)
InChIKeyXKGKZDXCBLVTAG-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.22
Rot. Bonds3

About 5-methyl-2-(oxan-3-ylamino)benzenecarbothioamide

5-methyl-2-(oxan-3-ylamino)benzenecarbothioamide (PubChem CID 114017096) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 5-methyl-2-(oxan-3-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name5-methyl-2-(oxan-3-ylamino)benzenecarbothioamide
PubChem CID114017096
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name5-methyl-2-(oxan-3-ylamino)benzenecarbothioamide
SMILESCc1ccc(NC2CCCOC2)c(C(N)=S)c1
InChIInChI=1S/C13H18N2OS/c1-9-4-5-12(11(7-9)13(14)17)15-10-3-2-6-16-8-10/h4-5,7,10,15H,2-3,6,8H2,1H3,(H2,14,17)
InChIKeyXKGKZDXCBLVTAG-UHFFFAOYSA-N
XLogP2.22
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.22
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

5-methyl-2-(oxan-4-ylamino)benzenecarbothioamide
CID 107928578
4-chloro-2-(oxan-3-ylamino)benzenecarbothioamide
CID 55191266
5-methyl-2-[(3-methylcyclobutyl)amino]benzenecarbothioamide
CID 107929277
2-[(2,2-dimethyloxan-4-yl)amino]-5-methylbenzenecarbothioamide
CID 107929208
5-methyl-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide
CID 107928901
2,3-difluoro-4-(oxolan-3-ylamino)benzenecarbothioamide
CID 114017848
5-methyl-2-[methyl(oxan-3-ylmethyl)amino]benzenecarbothioamide
CID 107928994
5-chloro-2-(oxan-4-ylamino)benzenecarbothioamide
CID 55080277
2-methyl-4-(oxan-3-ylsulfamoyl)benzenecarbothioamide
CID 106920211
2-(3-cyclopropylpropylamino)-5-methylbenzenecarbothioamide
CID 107929313
3-fluoro-4-(oxolan-3-ylamino)benzenecarbothioamide
CID 80712561
5-methyl-2-(oxane-3-carbonylamino)benzoic acid
CID 62761030

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(oxan-3-ylamino)benzenecarbothioamide?
The IUPAC name of 5-methyl-2-(oxan-3-ylamino)benzenecarbothioamide (CID 114017096) is 5-methyl-2-(oxan-3-ylamino)benzenecarbothioamide.
What is the SMILES notation for 5-methyl-2-(oxan-3-ylamino)benzenecarbothioamide?
The canonical SMILES for 5-methyl-2-(oxan-3-ylamino)benzenecarbothioamide is Cc1ccc(NC2CCCOC2)c(C(N)=S)c1.
What is the InChIKey of 5-methyl-2-(oxan-3-ylamino)benzenecarbothioamide?
The InChIKey is XKGKZDXCBLVTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-9-4-5-12(11(7-9)13(14)17)15-10-3-2-6-16-8-10/h4-5,7,10,15H,2-3,6,8H2,1H3,(H2,14,17).
What are the key properties of 5-methyl-2-(oxan-3-ylamino)benzenecarbothioamide?
5-methyl-2-(oxan-3-ylamino)benzenecarbothioamide has a molecular weight of 250.37 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(oxan-3-ylamino)benzenecarbothioamide is sourced from PubChem (CID 114017096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).