ethane;4-(methylcarbamothioylamino)benzoic acid

C11H16N2O2S — CID 143850051

IUPACethane;4-(methylcarbamothioylamino)benzoic acid
SMILESCC.CNC(=S)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C9H10N2O2S.C2H6/c1-10-9(14)11-7-4-2-6(3-5-7)8(12)13;1-2/h2-5H,1H3,(H,12,13)(H2,10,11,14);1-2H3
InChIKeyWUUNDUQOIPYCKI-UHFFFAOYSA-N
MW240.33 g/mol
LogP2.33
Rot. Bonds2

About ethane;4-(methylcarbamothioylamino)benzoic acid

ethane;4-(methylcarbamothioylamino)benzoic acid (PubChem CID 143850051) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is ethane;4-(methylcarbamothioylamino)benzoic acid.

Molecular Properties

Compound Nameethane;4-(methylcarbamothioylamino)benzoic acid
PubChem CID143850051
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Nameethane;4-(methylcarbamothioylamino)benzoic acid
SMILESCC.CNC(=S)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C9H10N2O2S.C2H6/c1-10-9(14)11-7-4-2-6(3-5-7)8(12)13;1-2/h2-5H,1H3,(H,12,13)(H2,10,11,14);1-2H3
InChIKeyWUUNDUQOIPYCKI-UHFFFAOYSA-N
XLogP2.33
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 52.33
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

N-[4-(methylcarbamothioylamino)phenyl]acetamide
CID 7941957
1-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea
CID 17279697
1-(cyclodecapentaenyl)-3-methylthiourea
CID 166736589
4-amino-3-(methylcarbamothioylamino)benzoic acid
CID 141327884
2-[(4-carboxyphenyl)carbamothioylamino]benzoic acid
CID 110193653
4-(4-acetamidoanilino)benzoic acid
CID 11425691
4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid
CID 5138414
4-[[4-[(4-acetamidobenzoyl)amino]benzoyl]amino]benzoic acid
CID 155141284
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
4-(4-chlorobutanoylcarbamothioylamino)benzoic acid
CID 4505326
1-methyl-3-[4-(methylaminomethyl)phenyl]thiourea
CID 134242005
4-(pyridine-4-carbothioylamino)benzoic acid
CID 25218867

Frequently Asked Questions

What is the IUPAC name of ethane;4-(methylcarbamothioylamino)benzoic acid?
The IUPAC name of ethane;4-(methylcarbamothioylamino)benzoic acid (CID 143850051) is ethane;4-(methylcarbamothioylamino)benzoic acid.
What is the SMILES notation for ethane;4-(methylcarbamothioylamino)benzoic acid?
The canonical SMILES for ethane;4-(methylcarbamothioylamino)benzoic acid is CC.CNC(=S)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of ethane;4-(methylcarbamothioylamino)benzoic acid?
The InChIKey is WUUNDUQOIPYCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2S.C2H6/c1-10-9(14)11-7-4-2-6(3-5-7)8(12)13;1-2/h2-5H,1H3,(H,12,13)(H2,10,11,14);1-2H3.
What are the key properties of ethane;4-(methylcarbamothioylamino)benzoic acid?
ethane;4-(methylcarbamothioylamino)benzoic acid has a molecular weight of 240.33 g/mol, XLogP of 2.33, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(methylcarbamothioylamino)benzoic acid is sourced from PubChem (CID 143850051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).