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

C14H22N2S — CID 55009342

IUPAC4-[3,3-dimethylbutan-2-yl(methyl)amino]benzenecarbothioamide
SMILESCC(N(C)c1ccc(C(N)=S)cc1)C(C)(C)C
InChIInChI=1S/C14H22N2S/c1-10(14(2,3)4)16(5)12-8-6-11(7-9-12)13(15)17/h6-10H,1-5H3,(H2,15,17)
InChIKeyZUCVWSHTEIQFEK-UHFFFAOYSA-N
MW250.41 g/mol
LogP3.19
Rot. Bonds3

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

4-[3,3-dimethylbutan-2-yl(methyl)amino]benzenecarbothioamide (PubChem CID 55009342) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 4-[3,3-dimethylbutan-2-yl(methyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-[3,3-dimethylbutan-2-yl(methyl)amino]benzenecarbothioamide
PubChem CID55009342
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name4-[3,3-dimethylbutan-2-yl(methyl)amino]benzenecarbothioamide
SMILESCC(N(C)c1ccc(C(N)=S)cc1)C(C)(C)C
InChIInChI=1S/C14H22N2S/c1-10(14(2,3)4)16(5)12-8-6-11(7-9-12)13(15)17/h6-10H,1-5H3,(H2,15,17)
InChIKeyZUCVWSHTEIQFEK-UHFFFAOYSA-N
XLogP3.19
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3,3-dimethylbutan-2-yl(methyl)amino]benzenecarbothioamide?
The IUPAC name of 4-[3,3-dimethylbutan-2-yl(methyl)amino]benzenecarbothioamide (CID 55009342) is 4-[3,3-dimethylbutan-2-yl(methyl)amino]benzenecarbothioamide.
What is the SMILES notation for 4-[3,3-dimethylbutan-2-yl(methyl)amino]benzenecarbothioamide?
The canonical SMILES for 4-[3,3-dimethylbutan-2-yl(methyl)amino]benzenecarbothioamide is CC(N(C)c1ccc(C(N)=S)cc1)C(C)(C)C.
What is the InChIKey of 4-[3,3-dimethylbutan-2-yl(methyl)amino]benzenecarbothioamide?
The InChIKey is ZUCVWSHTEIQFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-10(14(2,3)4)16(5)12-8-6-11(7-9-12)13(15)17/h6-10H,1-5H3,(H2,15,17).
What are the key properties of 4-[3,3-dimethylbutan-2-yl(methyl)amino]benzenecarbothioamide?
4-[3,3-dimethylbutan-2-yl(methyl)amino]benzenecarbothioamide has a molecular weight of 250.41 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-dimethylbutan-2-yl(methyl)amino]benzenecarbothioamide is sourced from PubChem (CID 55009342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).