[2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]carbamothioic S-acid

C14H21NO2S — CID 115170590

IUPAC[2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]carbamothioic S-acid
SMILESCOc1c(C)cc(C(C)(C)CNC(=O)S)cc1C
InChIInChI=1S/C14H21NO2S/c1-9-6-11(7-10(2)12(9)17-5)14(3,4)8-15-13(16)18/h6-7H,8H2,1-5H3,(H2,15,16,18)
InChIKeyKRJTZHBDJDCUBX-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.23
Rot. Bonds4

About [2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]carbamothioic S-acid

[2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]carbamothioic S-acid (PubChem CID 115170590) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is [2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]carbamothioic S-acid.

Molecular Properties

Compound Name[2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]carbamothioic S-acid
PubChem CID115170590
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name[2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]carbamothioic S-acid
SMILESCOc1c(C)cc(C(C)(C)CNC(=O)S)cc1C
InChIInChI=1S/C14H21NO2S/c1-9-6-11(7-10(2)12(9)17-5)14(3,4)8-15-13(16)18/h6-7H,8H2,1-5H3,(H2,15,16,18)
InChIKeyKRJTZHBDJDCUBX-UHFFFAOYSA-N
XLogP3.23
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]acetamide
CID 115151864
[2-(3-methoxyphenyl)-2-methylpropyl]carbamothioic S-acid
CID 115170588
(2-methyl-2-phenylpropyl)carbamothioic S-acid
CID 115170506
(2-methoxy-3,5-dimethylphenyl)methylcarbamothioic S-acid
CID 115169975
3-(3-bromo-4-methoxy-5-methylphenyl)-3-methylbutanoic acid
CID 117485174
2-[[2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]propanenitrile
CID 115130700
3-[[2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231394
3-[(4-methoxy-3,5-dimethylbenzoyl)amino]-2,2-dimethylpropanoic acid
CID 120687898
[2-methyl-2-(4-methylsulfanylphenyl)propyl]carbamothioic S-acid
CID 115170564
4-methoxy-3,5-dimethylbenzenecarbothioic S-acid
CID 116918890
5-(4-chloro-2-methylbutan-2-yl)-2-methoxy-1,3-dimethylbenzene
CID 83068458
[2-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)propyl]carbamothioic S-acid
CID 115170573

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]carbamothioic S-acid?
The IUPAC name of [2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]carbamothioic S-acid (CID 115170590) is [2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]carbamothioic S-acid.
What is the SMILES notation for [2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]carbamothioic S-acid?
The canonical SMILES for [2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]carbamothioic S-acid is COc1c(C)cc(C(C)(C)CNC(=O)S)cc1C.
What is the InChIKey of [2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]carbamothioic S-acid?
The InChIKey is KRJTZHBDJDCUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-9-6-11(7-10(2)12(9)17-5)14(3,4)8-15-13(16)18/h6-7H,8H2,1-5H3,(H2,15,16,18).
What are the key properties of [2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]carbamothioic S-acid?
[2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]carbamothioic S-acid has a molecular weight of 267.39 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]carbamothioic S-acid is sourced from PubChem (CID 115170590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).