2-(carbamothioylamino)benzoic acid

C8H8N2O2S — CID 3003572

IUPAC2-(carbamothioylamino)benzoic acid
SMILESNC(=S)Nc1ccccc1C(=O)O
InChIInChI=1S/C8H8N2O2S/c9-8(13)10-6-4-2-1-3-5(6)7(11)12/h1-4H,(H,11,12)(H3,9,10,13)
InChIKeyGGSMMCFFEBSAKX-UHFFFAOYSA-N
MW196.23 g/mol
LogP1.04
Rot. Bonds2

About 2-(carbamothioylamino)benzoic acid

2-(carbamothioylamino)benzoic acid (PubChem CID 3003572) has the molecular formula C8H8N2O2S and a molecular weight of 196.23 g/mol. Its IUPAC name is 2-(carbamothioylamino)benzoic acid.

Molecular Properties

Compound Name2-(carbamothioylamino)benzoic acid
PubChem CID3003572
Molecular FormulaC8H8N2O2S
Molecular Weight196.23 g/mol
Exact Mass196.03
IUPAC Name2-(carbamothioylamino)benzoic acid
SMILESNC(=S)Nc1ccccc1C(=O)O
InChIInChI=1S/C8H8N2O2S/c9-8(13)10-6-4-2-1-3-5(6)7(11)12/h1-4H,(H,11,12)(H3,9,10,13)
InChIKeyGGSMMCFFEBSAKX-UHFFFAOYSA-N
XLogP1.04
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(carbamothioylamino)benzoic acid?
The IUPAC name of 2-(carbamothioylamino)benzoic acid (CID 3003572) is 2-(carbamothioylamino)benzoic acid.
What is the SMILES notation for 2-(carbamothioylamino)benzoic acid?
The canonical SMILES for 2-(carbamothioylamino)benzoic acid is NC(=S)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-(carbamothioylamino)benzoic acid?
The InChIKey is GGSMMCFFEBSAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2S/c9-8(13)10-6-4-2-1-3-5(6)7(11)12/h1-4H,(H,11,12)(H3,9,10,13).
What are the key properties of 2-(carbamothioylamino)benzoic acid?
2-(carbamothioylamino)benzoic acid has a molecular weight of 196.23 g/mol, XLogP of 1.04, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamothioylamino)benzoic acid is sourced from PubChem (CID 3003572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).