4-methyl-2-(3-methylpentan-2-ylamino)benzenecarbothioamide

C14H22N2S — CID 62302433

IUPAC4-methyl-2-(3-methylpentan-2-ylamino)benzenecarbothioamide
SMILESCCC(C)C(C)Nc1cc(C)ccc1C(N)=S
InChIInChI=1S/C14H22N2S/c1-5-10(3)11(4)16-13-8-9(2)6-7-12(13)14(15)17/h6-8,10-11,16H,5H2,1-4H3,(H2,15,17)
InChIKeyUIJKSEZNYHUCFP-UHFFFAOYSA-N
MW250.41 g/mol
LogP3.48
Rot. Bonds5

About 4-methyl-2-(3-methylpentan-2-ylamino)benzenecarbothioamide

4-methyl-2-(3-methylpentan-2-ylamino)benzenecarbothioamide (PubChem CID 62302433) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 4-methyl-2-(3-methylpentan-2-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name4-methyl-2-(3-methylpentan-2-ylamino)benzenecarbothioamide
PubChem CID62302433
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name4-methyl-2-(3-methylpentan-2-ylamino)benzenecarbothioamide
SMILESCCC(C)C(C)Nc1cc(C)ccc1C(N)=S
InChIInChI=1S/C14H22N2S/c1-5-10(3)11(4)16-13-8-9(2)6-7-12(13)14(15)17/h6-8,10-11,16H,5H2,1-4H3,(H2,15,17)
InChIKeyUIJKSEZNYHUCFP-UHFFFAOYSA-N
XLogP3.48
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(hexan-3-ylamino)-4-methylbenzenecarbothioamide
CID 62303796
4-methyl-2-(methylamino)benzenecarbothioamide
CID 62309052
4-methyl-2-[1-(5-methylfuran-2-yl)ethylamino]benzenecarbothioamide
CID 62301253
2-[1-(furan-2-yl)ethylamino]-4-methylbenzenecarbothioamide
CID 55057358
4-methyl-2-(1-thiophen-2-ylpropan-2-ylamino)benzenecarbothioamide
CID 63292576
2-[1-(2,4-dichlorophenyl)ethylamino]-4-methylbenzenecarbothioamide
CID 63520103
4-chloro-2-(propan-2-ylamino)benzenecarbothioamide
CID 63083373
4-methyl-2-(3-methylbutan-2-ylamino)benzoic acid
CID 62710762
2-(2-butoxyethylamino)-4-methylbenzenecarbothioamide
CID 62303633
2-[(2-ethylcyclohexyl)amino]-4-methylbenzenecarbothioamide
CID 55224049
4-methyl-2-(3-propoxypropylamino)benzenecarbothioamide
CID 82939999
2-(2-methoxypropylamino)-5-methylbenzenecarbothioamide
CID 107929339

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3-methylpentan-2-ylamino)benzenecarbothioamide?
The IUPAC name of 4-methyl-2-(3-methylpentan-2-ylamino)benzenecarbothioamide (CID 62302433) is 4-methyl-2-(3-methylpentan-2-ylamino)benzenecarbothioamide.
What is the SMILES notation for 4-methyl-2-(3-methylpentan-2-ylamino)benzenecarbothioamide?
The canonical SMILES for 4-methyl-2-(3-methylpentan-2-ylamino)benzenecarbothioamide is CCC(C)C(C)Nc1cc(C)ccc1C(N)=S.
What is the InChIKey of 4-methyl-2-(3-methylpentan-2-ylamino)benzenecarbothioamide?
The InChIKey is UIJKSEZNYHUCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-5-10(3)11(4)16-13-8-9(2)6-7-12(13)14(15)17/h6-8,10-11,16H,5H2,1-4H3,(H2,15,17).
What are the key properties of 4-methyl-2-(3-methylpentan-2-ylamino)benzenecarbothioamide?
4-methyl-2-(3-methylpentan-2-ylamino)benzenecarbothioamide has a molecular weight of 250.41 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3-methylpentan-2-ylamino)benzenecarbothioamide is sourced from PubChem (CID 62302433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).