2-[(2,2-dimethyloxan-4-yl)amino]-5-methylbenzenecarbothioamide

C15H22N2OS — CID 107929208

IUPAC2-[(2,2-dimethyloxan-4-yl)amino]-5-methylbenzenecarbothioamide
SMILESCc1ccc(NC2CCOC(C)(C)C2)c(C(N)=S)c1
InChIInChI=1S/C15H22N2OS/c1-10-4-5-13(12(8-10)14(16)19)17-11-6-7-18-15(2,3)9-11/h4-5,8,11,17H,6-7,9H2,1-3H3,(H2,16,19)
InChIKeyPCIJJBMTKHBBTF-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.00
Rot. Bonds3

About 2-[(2,2-dimethyloxan-4-yl)amino]-5-methylbenzenecarbothioamide

2-[(2,2-dimethyloxan-4-yl)amino]-5-methylbenzenecarbothioamide (PubChem CID 107929208) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-[(2,2-dimethyloxan-4-yl)amino]-5-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[(2,2-dimethyloxan-4-yl)amino]-5-methylbenzenecarbothioamide
PubChem CID107929208
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name2-[(2,2-dimethyloxan-4-yl)amino]-5-methylbenzenecarbothioamide
SMILESCc1ccc(NC2CCOC(C)(C)C2)c(C(N)=S)c1
InChIInChI=1S/C15H22N2OS/c1-10-4-5-13(12(8-10)14(16)19)17-11-6-7-18-15(2,3)9-11/h4-5,8,11,17H,6-7,9H2,1-3H3,(H2,16,19)
InChIKeyPCIJJBMTKHBBTF-UHFFFAOYSA-N
XLogP3.00
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.00
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
5-methyl-2-(oxan-3-ylamino)benzenecarbothioamide
CID 114017096
2-[(2,2-dimethyloxan-4-yl)amino]-6-methylpyridine-3-carbothioamide
CID 83029228
5-methyl-2-[(3-methylcyclobutyl)amino]benzenecarbothioamide
CID 107929277
1-N-(2,2-dimethyloxan-4-yl)-2-methylbenzene-1,4-diamine
CID 83028141
2-[(2,2-dimethyloxan-4-yl)amino]-6-methylpyridine-4-carbothioamide
CID 114767900
5-methyl-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide
CID 107928901
2-amino-5-[(2,2-dimethyloxan-4-yl)amino]-4-fluorobenzamide
CID 83039019
1-N-(2,2-dimethyloxan-4-yl)-2-iodobenzene-1,4-diamine
CID 83027343
4-chloro-1-N-(2,2-dimethyloxan-4-yl)benzene-1,2-diamine
CID 83027979
2-[(2,2-diethyloxan-4-yl)amino]-5-methylbenzoic acid
CID 83036889
N-(2-bromo-4-iodophenyl)-2,2-dimethyloxan-4-amine
CID 114259179

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyloxan-4-yl)amino]-5-methylbenzenecarbothioamide?
The IUPAC name of 2-[(2,2-dimethyloxan-4-yl)amino]-5-methylbenzenecarbothioamide (CID 107929208) is 2-[(2,2-dimethyloxan-4-yl)amino]-5-methylbenzenecarbothioamide.
What is the SMILES notation for 2-[(2,2-dimethyloxan-4-yl)amino]-5-methylbenzenecarbothioamide?
The canonical SMILES for 2-[(2,2-dimethyloxan-4-yl)amino]-5-methylbenzenecarbothioamide is Cc1ccc(NC2CCOC(C)(C)C2)c(C(N)=S)c1.
What is the InChIKey of 2-[(2,2-dimethyloxan-4-yl)amino]-5-methylbenzenecarbothioamide?
The InChIKey is PCIJJBMTKHBBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-10-4-5-13(12(8-10)14(16)19)17-11-6-7-18-15(2,3)9-11/h4-5,8,11,17H,6-7,9H2,1-3H3,(H2,16,19).
What are the key properties of 2-[(2,2-dimethyloxan-4-yl)amino]-5-methylbenzenecarbothioamide?
2-[(2,2-dimethyloxan-4-yl)amino]-5-methylbenzenecarbothioamide has a molecular weight of 278.42 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyloxan-4-yl)amino]-5-methylbenzenecarbothioamide is sourced from PubChem (CID 107929208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).