2-methyl-4-[methyl(oxolan-3-yl)amino]benzenecarbothioamide

C13H18N2OS — CID 82738824

IUPAC2-methyl-4-[methyl(oxolan-3-yl)amino]benzenecarbothioamide
SMILESCc1cc(N(C)C2CCOC2)ccc1C(N)=S
InChIInChI=1S/C13H18N2OS/c1-9-7-10(3-4-12(9)13(14)17)15(2)11-5-6-16-8-11/h3-4,7,11H,5-6,8H2,1-2H3,(H2,14,17)
InChIKeyCPUZTPHEXKYRDZ-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.85
Rot. Bonds3

About 2-methyl-4-[methyl(oxolan-3-yl)amino]benzenecarbothioamide

2-methyl-4-[methyl(oxolan-3-yl)amino]benzenecarbothioamide (PubChem CID 82738824) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-methyl-4-[methyl(oxolan-3-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-4-[methyl(oxolan-3-yl)amino]benzenecarbothioamide
PubChem CID82738824
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name2-methyl-4-[methyl(oxolan-3-yl)amino]benzenecarbothioamide
SMILESCc1cc(N(C)C2CCOC2)ccc1C(N)=S
InChIInChI=1S/C13H18N2OS/c1-9-7-10(3-4-12(9)13(14)17)15(2)11-5-6-16-8-11/h3-4,7,11H,5-6,8H2,1-2H3,(H2,14,17)
InChIKeyCPUZTPHEXKYRDZ-UHFFFAOYSA-N
XLogP1.85
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[methyl(oxolan-3-yl)amino]benzenecarbothioamide
CID 82738078
4-[cycloheptyl(methyl)amino]-2-methylbenzenecarbothioamide
CID 81277092
4-[(4,4-dimethylcyclohexyl)-methylamino]-2-methylbenzenecarbothioamide
CID 81278074
2-amino-5-[methyl(oxolan-3-yl)amino]benzamide
CID 82749581
2-[methyl(oxolan-3-yl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 82738266
6-[methyl(oxolan-3-yl)amino]pyridine-3-carbothioamide
CID 82738725
2-methyl-6-[methyl(oxolan-3-yl)amino]pyridine-4-carbothioamide
CID 114767884
4-amino-N,2-dimethyl-N-(oxolan-3-yl)benzamide
CID 82740644
4-[ethyl(oxolan-2-ylmethyl)amino]-2-methylbenzenecarbothioamide
CID 81276787
4-[cyclohexyl(2-hydroxyethyl)amino]-2-methylbenzenecarbothioamide
CID 81277043
2-methyl-4-[methyl-[4-(methylamino)cyclohexyl]amino]benzamide
CID 81279279
2-methyl-4-[methyl(pyrrolidin-3-yl)amino]benzamide
CID 81279435

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[methyl(oxolan-3-yl)amino]benzenecarbothioamide?
The IUPAC name of 2-methyl-4-[methyl(oxolan-3-yl)amino]benzenecarbothioamide (CID 82738824) is 2-methyl-4-[methyl(oxolan-3-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-methyl-4-[methyl(oxolan-3-yl)amino]benzenecarbothioamide?
The canonical SMILES for 2-methyl-4-[methyl(oxolan-3-yl)amino]benzenecarbothioamide is Cc1cc(N(C)C2CCOC2)ccc1C(N)=S.
What is the InChIKey of 2-methyl-4-[methyl(oxolan-3-yl)amino]benzenecarbothioamide?
The InChIKey is CPUZTPHEXKYRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-9-7-10(3-4-12(9)13(14)17)15(2)11-5-6-16-8-11/h3-4,7,11H,5-6,8H2,1-2H3,(H2,14,17).
What are the key properties of 2-methyl-4-[methyl(oxolan-3-yl)amino]benzenecarbothioamide?
2-methyl-4-[methyl(oxolan-3-yl)amino]benzenecarbothioamide has a molecular weight of 250.37 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[methyl(oxolan-3-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 82738824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).