(4-methoxy-3-propan-2-ylphenyl)carbamothioic S-acid

C11H15NO2S — CID 115169665

IUPAC(4-methoxy-3-propan-2-ylphenyl)carbamothioic S-acid
SMILESCOc1ccc(NC(=O)S)cc1C(C)C
InChIInChI=1S/C11H15NO2S/c1-7(2)9-6-8(12-11(13)15)4-5-10(9)14-3/h4-7H,1-3H3,(H2,12,13,15)
InChIKeyWHTOMIUUZJEPBK-UHFFFAOYSA-N
MW225.31 g/mol
LogP3.28
Rot. Bonds3

About (4-methoxy-3-propan-2-ylphenyl)carbamothioic S-acid

(4-methoxy-3-propan-2-ylphenyl)carbamothioic S-acid (PubChem CID 115169665) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is (4-methoxy-3-propan-2-ylphenyl)carbamothioic S-acid.

Molecular Properties

Compound Name(4-methoxy-3-propan-2-ylphenyl)carbamothioic S-acid
PubChem CID115169665
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name(4-methoxy-3-propan-2-ylphenyl)carbamothioic S-acid
SMILESCOc1ccc(NC(=O)S)cc1C(C)C
InChIInChI=1S/C11H15NO2S/c1-7(2)9-6-8(12-11(13)15)4-5-10(9)14-3/h4-7H,1-3H3,(H2,12,13,15)
InChIKeyWHTOMIUUZJEPBK-UHFFFAOYSA-N
XLogP3.28
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 53.28
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

methyl 2-(4-methoxy-3-propan-2-ylanilino)-2-oxoacetate
CID 115142148
methyl 3-(4-methoxy-3-propan-2-ylanilino)-3-oxopropanoate
CID 115174107
ethyl 2-(4-methoxy-3-propan-2-ylanilino)-2-oxoacetate
CID 115141811
N-(4-methoxy-3-propan-2-ylphenyl)furan-2-carboxamide
CID 110776754
3-cyano-N-(4-methoxy-3-propan-2-ylphenyl)propanamide
CID 115173483
N-(4-methoxy-3-propan-2-ylphenyl)-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 110792592
2-(4-methoxy-3-propan-2-ylanilino)ethanethiol
CID 115223639
2-chloro-N-(3-methoxy-4-propan-2-ylphenyl)acetamide
CID 166414805
4-(4-methoxy-3-propan-2-ylanilino)butanoic acid
CID 115218421
(4-methoxy-3-propan-2-ylphenyl)methyl 2-aminopropanoate
CID 112510480
5-(4-methoxy-3-propan-2-ylanilino)pentanoic acid
CID 115218860
2-(4-methoxy-3-propan-2-ylphenyl)-2-oxoacetaldehyde
CID 82645508

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-3-propan-2-ylphenyl)carbamothioic S-acid?
The IUPAC name of (4-methoxy-3-propan-2-ylphenyl)carbamothioic S-acid (CID 115169665) is (4-methoxy-3-propan-2-ylphenyl)carbamothioic S-acid.
What is the SMILES notation for (4-methoxy-3-propan-2-ylphenyl)carbamothioic S-acid?
The canonical SMILES for (4-methoxy-3-propan-2-ylphenyl)carbamothioic S-acid is COc1ccc(NC(=O)S)cc1C(C)C.
What is the InChIKey of (4-methoxy-3-propan-2-ylphenyl)carbamothioic S-acid?
The InChIKey is WHTOMIUUZJEPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-7(2)9-6-8(12-11(13)15)4-5-10(9)14-3/h4-7H,1-3H3,(H2,12,13,15).
What are the key properties of (4-methoxy-3-propan-2-ylphenyl)carbamothioic S-acid?
(4-methoxy-3-propan-2-ylphenyl)carbamothioic S-acid has a molecular weight of 225.31 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-3-propan-2-ylphenyl)carbamothioic S-acid is sourced from PubChem (CID 115169665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).