5-chloro-2-(methylcarbamothioylamino)benzoic acid

C9H9ClN2O2S — CID 91687135

IUPAC5-chloro-2-(methylcarbamothioylamino)benzoic acid
SMILESCNC(=S)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C9H9ClN2O2S/c1-11-9(15)12-7-3-2-5(10)4-6(7)8(13)14/h2-4H,1H3,(H,13,14)(H2,11,12,15)
InChIKeyHOMNBJTZWOSKBP-UHFFFAOYSA-N
MW244.70 g/mol
LogP1.95
Rot. Bonds2

About 5-chloro-2-(methylcarbamothioylamino)benzoic acid

5-chloro-2-(methylcarbamothioylamino)benzoic acid (PubChem CID 91687135) has the molecular formula C9H9ClN2O2S and a molecular weight of 244.70 g/mol. Its IUPAC name is 5-chloro-2-(methylcarbamothioylamino)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(methylcarbamothioylamino)benzoic acid
PubChem CID91687135
Molecular FormulaC9H9ClN2O2S
Molecular Weight244.70 g/mol
Exact Mass244.01
IUPAC Name5-chloro-2-(methylcarbamothioylamino)benzoic acid
SMILESCNC(=S)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C9H9ClN2O2S/c1-11-9(15)12-7-3-2-5(10)4-6(7)8(13)14/h2-4H,1H3,(H,13,14)(H2,11,12,15)
InChIKeyHOMNBJTZWOSKBP-UHFFFAOYSA-N
XLogP1.95
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.70
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[(2,5-dichlorobenzoyl)carbamothioylamino]benzoic acid
CID 3494401
1-(2,4-dichlorophenyl)-3-methylthiourea
CID 3310564
5-chloro-2-(hexanoylcarbamothioylamino)benzoic acid
CID 3474363
5-chloro-2-(3-methylbut-2-enoylamino)benzoic acid
CID 29069723
1-(5-chloro-2-methylphenyl)-3-methylthiourea
CID 2252731
2-[(2-aminoacetyl)amino]-5-chlorobenzoic acid
CID 61158198
2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5-chlorobenzoic acid
CID 1304122
5-chloro-2-(cyclobutanecarbonylamino)benzoic acid
CID 16775751
2-[(4-aminobenzoyl)amino]-5-chlorobenzoic acid
CID 61158573
5-chloro-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610808
1-(2-benzoyl-4-chlorophenyl)-3-(4-methylphenyl)thiourea
CID 100639453
5-chloro-2-[(2,6-dichlorobenzoyl)amino]benzoic acid
CID 10427632

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(methylcarbamothioylamino)benzoic acid?
The IUPAC name of 5-chloro-2-(methylcarbamothioylamino)benzoic acid (CID 91687135) is 5-chloro-2-(methylcarbamothioylamino)benzoic acid.
What is the SMILES notation for 5-chloro-2-(methylcarbamothioylamino)benzoic acid?
The canonical SMILES for 5-chloro-2-(methylcarbamothioylamino)benzoic acid is CNC(=S)Nc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-(methylcarbamothioylamino)benzoic acid?
The InChIKey is HOMNBJTZWOSKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O2S/c1-11-9(15)12-7-3-2-5(10)4-6(7)8(13)14/h2-4H,1H3,(H,13,14)(H2,11,12,15).
What are the key properties of 5-chloro-2-(methylcarbamothioylamino)benzoic acid?
5-chloro-2-(methylcarbamothioylamino)benzoic acid has a molecular weight of 244.70 g/mol, XLogP of 1.95, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(methylcarbamothioylamino)benzoic acid is sourced from PubChem (CID 91687135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).