5-methyl-2-(oxan-4-ylamino)benzenecarbothioamide

C13H18N2OS — CID 107928578

IUPAC5-methyl-2-(oxan-4-ylamino)benzenecarbothioamide
SMILESCc1ccc(NC2CCOCC2)c(C(N)=S)c1
InChIInChI=1S/C13H18N2OS/c1-9-2-3-12(11(8-9)13(14)17)15-10-4-6-16-7-5-10/h2-3,8,10,15H,4-7H2,1H3,(H2,14,17)
InChIKeyLMXJXTFMMSMJTB-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.22
Rot. Bonds3

About 5-methyl-2-(oxan-4-ylamino)benzenecarbothioamide

5-methyl-2-(oxan-4-ylamino)benzenecarbothioamide (PubChem CID 107928578) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 5-methyl-2-(oxan-4-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name5-methyl-2-(oxan-4-ylamino)benzenecarbothioamide
PubChem CID107928578
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name5-methyl-2-(oxan-4-ylamino)benzenecarbothioamide
SMILESCc1ccc(NC2CCOCC2)c(C(N)=S)c1
InChIInChI=1S/C13H18N2OS/c1-9-2-3-12(11(8-9)13(14)17)15-10-4-6-16-7-5-10/h2-3,8,10,15H,4-7H2,1H3,(H2,14,17)
InChIKeyLMXJXTFMMSMJTB-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-3-ylamino)benzenecarbothioamide
CID 114017096
5-chloro-2-(oxan-4-ylamino)benzenecarbothioamide
CID 55080277
2-[(2,2-dimethyloxan-4-yl)amino]-5-methylbenzenecarbothioamide
CID 107929208
5-methyl-2-[(3-methylcyclobutyl)amino]benzenecarbothioamide
CID 107929277
5-methyl-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide
CID 107928901
5-fluoro-2-[(4-methylcyclohexyl)amino]benzenecarbothioamide
CID 63673517
3-fluoro-4-(oxan-4-ylamino)benzenecarbothioamide
CID 43657973
5-methyl-2-(oxan-4-ylmethoxy)benzenecarbothioamide
CID 107929588
2-chloro-4-(oxan-4-ylamino)benzenecarbothioamide
CID 62948116
2,3-difluoro-4-(oxolan-3-ylamino)benzenecarbothioamide
CID 114017848
4-methyl-2-(oxan-4-ylamino)benzonitrile
CID 62309333
2-(3-cyclopropylpropylamino)-5-methylbenzenecarbothioamide
CID 107929313

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(oxan-4-ylamino)benzenecarbothioamide?
The IUPAC name of 5-methyl-2-(oxan-4-ylamino)benzenecarbothioamide (CID 107928578) is 5-methyl-2-(oxan-4-ylamino)benzenecarbothioamide.
What is the SMILES notation for 5-methyl-2-(oxan-4-ylamino)benzenecarbothioamide?
The canonical SMILES for 5-methyl-2-(oxan-4-ylamino)benzenecarbothioamide is Cc1ccc(NC2CCOCC2)c(C(N)=S)c1.
What is the InChIKey of 5-methyl-2-(oxan-4-ylamino)benzenecarbothioamide?
The InChIKey is LMXJXTFMMSMJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-9-2-3-12(11(8-9)13(14)17)15-10-4-6-16-7-5-10/h2-3,8,10,15H,4-7H2,1H3,(H2,14,17).
What are the key properties of 5-methyl-2-(oxan-4-ylamino)benzenecarbothioamide?
5-methyl-2-(oxan-4-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-4-ylamino)benzenecarbothioamide is sourced from PubChem (CID 107928578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).