[[2-(4-methylphenyl)ethanethioyl]amino]carbamic acid

C10H12N2O2S — CID 19858409

IUPAC[[2-(4-methylphenyl)ethanethioyl]amino]carbamic acid
SMILESCc1ccc(CC(=S)NNC(=O)O)cc1
InChIInChI=1S/C10H12N2O2S/c1-7-2-4-8(5-3-7)6-9(15)11-12-10(13)14/h2-5,12H,6H2,1H3,(H,11,15)(H,13,14)
InChIKeyDLWQMKJIZXTKLK-UHFFFAOYSA-N
MW224.29 g/mol
LogP1.64
Rot. Bonds2

About [[2-(4-methylphenyl)ethanethioyl]amino]carbamic acid

[[2-(4-methylphenyl)ethanethioyl]amino]carbamic acid (PubChem CID 19858409) has the molecular formula C10H12N2O2S and a molecular weight of 224.29 g/mol. Its IUPAC name is [[2-(4-methylphenyl)ethanethioyl]amino]carbamic acid.

Molecular Properties

Compound Name[[2-(4-methylphenyl)ethanethioyl]amino]carbamic acid
PubChem CID19858409
Molecular FormulaC10H12N2O2S
Molecular Weight224.29 g/mol
Exact Mass224.06
IUPAC Name[[2-(4-methylphenyl)ethanethioyl]amino]carbamic acid
SMILESCc1ccc(CC(=S)NNC(=O)O)cc1
InChIInChI=1S/C10H12N2O2S/c1-7-2-4-8(5-3-7)6-9(15)11-12-10(13)14/h2-5,12H,6H2,1H3,(H,11,15)(H,13,14)
InChIKeyDLWQMKJIZXTKLK-UHFFFAOYSA-N
XLogP1.64
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methylphenyl)methyl]-2-phenylethanethioamide
CID 102012463
1,5-bis(4-methylphenyl)pentane-2,4-dione
CID 158369503
lithium;carbanide;2-(4-methylphenyl)acetic acid
CID 161212911
N-(2-amino-2-sulfanylideneethyl)-2-(4-methylphenyl)acetamide
CID 61127296
1-(4-methylphenyl)propan-2-one;toluene
CID 23164694
N-[4-(2-aminoethyl)phenyl]-2-(4-methylphenyl)acetamide
CID 62301337
3-methyl-1-(4-methylphenyl)butane-2-thione
CID 162185157
2-(4-methylphenyl)acetic acid;2-(4-methylphenyl)acetyl chloride
CID 88841488
ethane;1-(4-methylphenyl)pentane-2,4-dione
CID 142280927
2-(4-aminophenyl)-N-(4-methylphenyl)acetamide
CID 16782162
N-[4-(2-hydrazinyl-2-oxoethyl)phenyl]-2-(4-methylphenyl)acetamide
CID 155375566
N-(2,5-dimethylphenyl)-2-(4-methylphenyl)acetamide
CID 889351

Frequently Asked Questions

What is the IUPAC name of [[2-(4-methylphenyl)ethanethioyl]amino]carbamic acid?
The IUPAC name of [[2-(4-methylphenyl)ethanethioyl]amino]carbamic acid (CID 19858409) is [[2-(4-methylphenyl)ethanethioyl]amino]carbamic acid.
What is the SMILES notation for [[2-(4-methylphenyl)ethanethioyl]amino]carbamic acid?
The canonical SMILES for [[2-(4-methylphenyl)ethanethioyl]amino]carbamic acid is Cc1ccc(CC(=S)NNC(=O)O)cc1.
What is the InChIKey of [[2-(4-methylphenyl)ethanethioyl]amino]carbamic acid?
The InChIKey is DLWQMKJIZXTKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c1-7-2-4-8(5-3-7)6-9(15)11-12-10(13)14/h2-5,12H,6H2,1H3,(H,11,15)(H,13,14).
What are the key properties of [[2-(4-methylphenyl)ethanethioyl]amino]carbamic acid?
[[2-(4-methylphenyl)ethanethioyl]amino]carbamic acid has a molecular weight of 224.29 g/mol, XLogP of 1.64, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(4-methylphenyl)ethanethioyl]amino]carbamic acid is sourced from PubChem (CID 19858409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).