O-phenyl N-[3-[tert-butyl(methyl)amino]propyl]-N-methylcarbamothioate

C16H26N2OS — CID 100998038

IUPACO-phenyl N-[3-[tert-butyl(methyl)amino]propyl]-N-methylcarbamothioate
SMILESCN(CCCN(C)C(C)(C)C)C(=S)Oc1ccccc1
InChIInChI=1S/C16H26N2OS/c1-16(2,3)18(5)13-9-12-17(4)15(20)19-14-10-7-6-8-11-14/h6-8,10-11H,9,12-13H2,1-5H3
InChIKeyXQAWPMFXQFPROX-UHFFFAOYSA-N
MW294.46 g/mol
LogP3.40
Rot. Bonds5

About O-phenyl N-[3-[tert-butyl(methyl)amino]propyl]-N-methylcarbamothioate

O-phenyl N-[3-[tert-butyl(methyl)amino]propyl]-N-methylcarbamothioate (PubChem CID 100998038) has the molecular formula C16H26N2OS and a molecular weight of 294.46 g/mol. Its IUPAC name is O-phenyl N-[3-[tert-butyl(methyl)amino]propyl]-N-methylcarbamothioate.

Molecular Properties

Compound NameO-phenyl N-[3-[tert-butyl(methyl)amino]propyl]-N-methylcarbamothioate
PubChem CID100998038
Molecular FormulaC16H26N2OS
Molecular Weight294.46 g/mol
Exact Mass294.18
IUPAC NameO-phenyl N-[3-[tert-butyl(methyl)amino]propyl]-N-methylcarbamothioate
SMILESCN(CCCN(C)C(C)(C)C)C(=S)Oc1ccccc1
InChIInChI=1S/C16H26N2OS/c1-16(2,3)18(5)13-9-12-17(4)15(20)19-14-10-7-6-8-11-14/h6-8,10-11H,9,12-13H2,1-5H3
InChIKeyXQAWPMFXQFPROX-UHFFFAOYSA-N
XLogP3.40
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

O-phenyl N,N-dimethylcarbamothioate;propane
CID 145493124
O-phenyl N-methyl-N-[5-[methyl(phenoxycarbothioyl)amino]-2,4-dioxopentyl]carbamothioate
CID 58459704
N-benzyl-N'-tert-butyl-N,N'-dimethylpropane-1,3-diamine
CID 100998037
phenyl N-butyl-N-methylcarbamate
CID 564973
phenyl N-methyl-N-[2-[methyl(phenoxycarbonyl)amino]ethyl]carbamate
CID 124926393
2-methyl-2-[methyl(3-phenoxypropyl)amino]propanoic acid
CID 62820736
O-(4-tert-butylphenyl) N-[(3-methoxyphenyl)methyl]-N-methylcarbamothioate
CID 139704675
phenyl 4-(dimethylamino)-2,2-dimethylbutanoate
CID 174861843
N,2-dimethyl-N-(2-phenylmethoxyethyl)propan-2-amine
CID 23381577
N-methyl-N-(3-phenoxypropyl)acetamide
CID 60757278
O-phenyl 2-[tert-butyl(dimethyl)silyl]ethanethioate
CID 140978367
N-methyl-2-[(2-methylpropan-2-yl)oxy]-N-(3-phenoxypropyl)acetamide
CID 115949786

Frequently Asked Questions

What is the IUPAC name of O-phenyl N-[3-[tert-butyl(methyl)amino]propyl]-N-methylcarbamothioate?
The IUPAC name of O-phenyl N-[3-[tert-butyl(methyl)amino]propyl]-N-methylcarbamothioate (CID 100998038) is O-phenyl N-[3-[tert-butyl(methyl)amino]propyl]-N-methylcarbamothioate.
What is the SMILES notation for O-phenyl N-[3-[tert-butyl(methyl)amino]propyl]-N-methylcarbamothioate?
The canonical SMILES for O-phenyl N-[3-[tert-butyl(methyl)amino]propyl]-N-methylcarbamothioate is CN(CCCN(C)C(C)(C)C)C(=S)Oc1ccccc1.
What is the InChIKey of O-phenyl N-[3-[tert-butyl(methyl)amino]propyl]-N-methylcarbamothioate?
The InChIKey is XQAWPMFXQFPROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2OS/c1-16(2,3)18(5)13-9-12-17(4)15(20)19-14-10-7-6-8-11-14/h6-8,10-11H,9,12-13H2,1-5H3.
What are the key properties of O-phenyl N-[3-[tert-butyl(methyl)amino]propyl]-N-methylcarbamothioate?
O-phenyl N-[3-[tert-butyl(methyl)amino]propyl]-N-methylcarbamothioate has a molecular weight of 294.46 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-phenyl N-[3-[tert-butyl(methyl)amino]propyl]-N-methylcarbamothioate is sourced from PubChem (CID 100998038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).