4-[(2-methoxy-2-methylpropyl)amino]benzenecarbothioamide

C12H18N2OS — CID 104761829

IUPAC4-[(2-methoxy-2-methylpropyl)amino]benzenecarbothioamide
SMILESCOC(C)(C)CNc1ccc(C(N)=S)cc1
InChIInChI=1S/C12H18N2OS/c1-12(2,15-3)8-14-10-6-4-9(5-7-10)11(13)16/h4-7,14H,8H2,1-3H3,(H2,13,16)
InChIKeyXTFNJBFXBZUCTC-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.16
Rot. Bonds5

About 4-[(2-methoxy-2-methylpropyl)amino]benzenecarbothioamide

4-[(2-methoxy-2-methylpropyl)amino]benzenecarbothioamide (PubChem CID 104761829) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 4-[(2-methoxy-2-methylpropyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(2-methoxy-2-methylpropyl)amino]benzenecarbothioamide
PubChem CID104761829
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name4-[(2-methoxy-2-methylpropyl)amino]benzenecarbothioamide
SMILESCOC(C)(C)CNc1ccc(C(N)=S)cc1
InChIInChI=1S/C12H18N2OS/c1-12(2,15-3)8-14-10-6-4-9(5-7-10)11(13)16/h4-7,14H,8H2,1-3H3,(H2,13,16)
InChIKeyXTFNJBFXBZUCTC-UHFFFAOYSA-N
XLogP2.16
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.16
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

4-bromo-N-(2-methoxy-2-methylpropyl)aniline
CID 130906263
4-(3,3,3-trifluoropropylamino)benzenecarbothioamide
CID 63227391
3-[(2-methoxy-2-methylpropyl)amino]pyridazine-4-carbothioamide
CID 104761839
4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide
CID 106261364
4-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide
CID 63243559
4-(2-ethylsulfonylethylamino)benzenecarbothioamide
CID 114111069
3-[(2-methoxy-2-methylpropyl)sulfamoylmethyl]benzenecarbothioamide
CID 104761760
N-(4-carbamothioylphenyl)-2,2-dimethylbutanamide
CID 55103346
2-[(2-methoxy-2-methylpropyl)amino]quinoline-3-carbothioamide
CID 104761836
4-(2-sulfamoylethylamino)benzenecarbothioamide
CID 43552530
4-[(3-bromophenyl)methylamino]benzenecarbothioamide
CID 61410606
4-(ethylsulfonylamino)benzenecarbothioamide
CID 24696000

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxy-2-methylpropyl)amino]benzenecarbothioamide?
The IUPAC name of 4-[(2-methoxy-2-methylpropyl)amino]benzenecarbothioamide (CID 104761829) is 4-[(2-methoxy-2-methylpropyl)amino]benzenecarbothioamide.
What is the SMILES notation for 4-[(2-methoxy-2-methylpropyl)amino]benzenecarbothioamide?
The canonical SMILES for 4-[(2-methoxy-2-methylpropyl)amino]benzenecarbothioamide is COC(C)(C)CNc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[(2-methoxy-2-methylpropyl)amino]benzenecarbothioamide?
The InChIKey is XTFNJBFXBZUCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-12(2,15-3)8-14-10-6-4-9(5-7-10)11(13)16/h4-7,14H,8H2,1-3H3,(H2,13,16).
What are the key properties of 4-[(2-methoxy-2-methylpropyl)amino]benzenecarbothioamide?
4-[(2-methoxy-2-methylpropyl)amino]benzenecarbothioamide has a molecular weight of 238.36 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxy-2-methylpropyl)amino]benzenecarbothioamide is sourced from PubChem (CID 104761829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).