[1-(2-methoxyphenyl)-2,2-dimethylpropyl]carbamodithioic acid

C13H19NOS2 — CID 154510233

IUPAC[1-(2-methoxyphenyl)-2,2-dimethylpropyl]carbamodithioic acid
SMILESCOc1ccccc1C(NC(=S)S)C(C)(C)C
InChIInChI=1S/C13H19NOS2/c1-13(2,3)11(14-12(16)17)9-7-5-6-8-10(9)15-4/h5-8,11H,1-4H3,(H2,14,16,17)
InChIKeyUYZYXMJMWAJTTQ-UHFFFAOYSA-N
MW269.44 g/mol
LogP3.59
Rot. Bonds3

About [1-(2-methoxyphenyl)-2,2-dimethylpropyl]carbamodithioic acid

[1-(2-methoxyphenyl)-2,2-dimethylpropyl]carbamodithioic acid (PubChem CID 154510233) has the molecular formula C13H19NOS2 and a molecular weight of 269.44 g/mol. Its IUPAC name is [1-(2-methoxyphenyl)-2,2-dimethylpropyl]carbamodithioic acid.

Molecular Properties

Compound Name[1-(2-methoxyphenyl)-2,2-dimethylpropyl]carbamodithioic acid
PubChem CID154510233
Molecular FormulaC13H19NOS2
Molecular Weight269.44 g/mol
Exact Mass269.09
IUPAC Name[1-(2-methoxyphenyl)-2,2-dimethylpropyl]carbamodithioic acid
SMILESCOc1ccccc1C(NC(=S)S)C(C)(C)C
InChIInChI=1S/C13H19NOS2/c1-13(2,3)11(14-12(16)17)9-7-5-6-8-10(9)15-4/h5-8,11H,1-4H3,(H2,14,16,17)
InChIKeyUYZYXMJMWAJTTQ-UHFFFAOYSA-N
XLogP3.59
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.44
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

O-(2-chloroprop-2-enyl) N-[1-(2-methoxyphenyl)-2,2-dimethylpropyl]carbamothioate
CID 88706950
1-methoxy-2-(2,2,4,4-tetramethylpentan-3-yl)benzene
CID 173474378
[2-methoxy-1-(2-methoxyphenyl)-2-methylpropyl]hydrazine
CID 105245221
1-[(1R)-1-(2-methoxyphenyl)ethyl]-3-methylthiourea
CID 7944938
1,3-bis[(1R)-1-(2-methoxyphenyl)-2,2-dimethylpropyl]imidazolidine
CID 102310465
(3S)-3-[(dimethylamino)methyl]-N-[(1R)-1-(2-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-1-carboxamide
CID 99856503
(1R,3S)-3-amino-1-(2-methoxyphenyl)-4,4-dimethylpentan-1-ol
CID 171236822
(1S,3R)-3-amino-1-(2-methoxyphenyl)-4,4-dimethylpentan-1-ol
CID 171237432
(1S,2R)-1-amino-1-(2-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 171162425
1-(2-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]ethanamine
CID 82719560
hydroxy-tris(2-methoxyphenyl)phosphanium
CID 87283102
2-[1-(2-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 65060788

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyphenyl)-2,2-dimethylpropyl]carbamodithioic acid?
The IUPAC name of [1-(2-methoxyphenyl)-2,2-dimethylpropyl]carbamodithioic acid (CID 154510233) is [1-(2-methoxyphenyl)-2,2-dimethylpropyl]carbamodithioic acid.
What is the SMILES notation for [1-(2-methoxyphenyl)-2,2-dimethylpropyl]carbamodithioic acid?
The canonical SMILES for [1-(2-methoxyphenyl)-2,2-dimethylpropyl]carbamodithioic acid is COc1ccccc1C(NC(=S)S)C(C)(C)C.
What is the InChIKey of [1-(2-methoxyphenyl)-2,2-dimethylpropyl]carbamodithioic acid?
The InChIKey is UYZYXMJMWAJTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS2/c1-13(2,3)11(14-12(16)17)9-7-5-6-8-10(9)15-4/h5-8,11H,1-4H3,(H2,14,16,17).
What are the key properties of [1-(2-methoxyphenyl)-2,2-dimethylpropyl]carbamodithioic acid?
[1-(2-methoxyphenyl)-2,2-dimethylpropyl]carbamodithioic acid has a molecular weight of 269.44 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxyphenyl)-2,2-dimethylpropyl]carbamodithioic acid is sourced from PubChem (CID 154510233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).