(4-methoxyphenyl)carbamothioic S-acid

C8H9NO2S — CID 12725828

IUPAC(4-methoxyphenyl)carbamothioic S-acid
SMILESCOc1ccc(NC(=O)S)cc1
InChIInChI=1S/C8H9NO2S/c1-11-7-4-2-6(3-5-7)9-8(10)12/h2-5H,1H3,(H2,9,10,12)
InChIKeyWNSJUSDEXXBKBS-UHFFFAOYSA-N
MW183.23 g/mol
LogP2.16
Rot. Bonds2

About (4-methoxyphenyl)carbamothioic S-acid

(4-methoxyphenyl)carbamothioic S-acid (PubChem CID 12725828) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is (4-methoxyphenyl)carbamothioic S-acid.

Molecular Properties

Compound Name(4-methoxyphenyl)carbamothioic S-acid
PubChem CID12725828
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name(4-methoxyphenyl)carbamothioic S-acid
SMILESCOc1ccc(NC(=O)S)cc1
InChIInChI=1S/C8H9NO2S/c1-11-7-4-2-6(3-5-7)9-8(10)12/h2-5H,1H3,(H2,9,10,12)
InChIKeyWNSJUSDEXXBKBS-UHFFFAOYSA-N
XLogP2.16
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 52.16
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

1,3-bis(4-methoxyphenyl)urea
CID 139045428
2-(4-methoxyanilino)-2-oxoacetic acid
CID 4962374
N-(4-methoxyphenyl)-1-[(4-methoxyphenyl)carbamoyl-methylphosphanyl]formamide
CID 138969517
N'-(4-fluorophenyl)-N-(4-methoxyphenyl)oxamide
CID 44995864
copper bis(2-(4-methoxyanilino)-2-oxoacetate)
CID 52913680
N-(4-methoxyphenyl)acetamide;sulfuryl dichloride
CID 88785543
N-(4-methoxyphenyl)-2-oxopropanethioamide
CID 15191748
N-(4-methoxyphenyl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 816577
2,3,5,6-tetrafluoro-1-N,4-N-bis(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 1014494
N,N'-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]oxamide
CID 134218618
N,N'-bis(4-methoxyphenyl)dodecanediamide
CID 5187461
1-tert-butyl-3-(4-methoxyphenyl)urea
CID 6457975

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)carbamothioic S-acid?
The IUPAC name of (4-methoxyphenyl)carbamothioic S-acid (CID 12725828) is (4-methoxyphenyl)carbamothioic S-acid.
What is the SMILES notation for (4-methoxyphenyl)carbamothioic S-acid?
The canonical SMILES for (4-methoxyphenyl)carbamothioic S-acid is COc1ccc(NC(=O)S)cc1.
What is the InChIKey of (4-methoxyphenyl)carbamothioic S-acid?
The InChIKey is WNSJUSDEXXBKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S/c1-11-7-4-2-6(3-5-7)9-8(10)12/h2-5H,1H3,(H2,9,10,12).
What are the key properties of (4-methoxyphenyl)carbamothioic S-acid?
(4-methoxyphenyl)carbamothioic S-acid has a molecular weight of 183.23 g/mol, XLogP of 2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)carbamothioic S-acid is sourced from PubChem (CID 12725828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).