3-(carbamothioylamino)-4-(2-methylpropoxy)benzoic acid

C12H16N2O3S — CID 169357649

IUPAC3-(carbamothioylamino)-4-(2-methylpropoxy)benzoic acid
SMILESCC(C)COc1ccc(C(=O)O)cc1NC(N)=S
InChIInChI=1S/C12H16N2O3S/c1-7(2)6-17-10-4-3-8(11(15)16)5-9(10)14-12(13)18/h3-5,7H,6H2,1-2H3,(H,15,16)(H3,13,14,18)
InChIKeyTWPKDEXCQCQUFM-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.08
Rot. Bonds5

About 3-(carbamothioylamino)-4-(2-methylpropoxy)benzoic acid

3-(carbamothioylamino)-4-(2-methylpropoxy)benzoic acid (PubChem CID 169357649) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 3-(carbamothioylamino)-4-(2-methylpropoxy)benzoic acid.

Molecular Properties

Compound Name3-(carbamothioylamino)-4-(2-methylpropoxy)benzoic acid
PubChem CID169357649
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name3-(carbamothioylamino)-4-(2-methylpropoxy)benzoic acid
SMILESCC(C)COc1ccc(C(=O)O)cc1NC(N)=S
InChIInChI=1S/C12H16N2O3S/c1-7(2)6-17-10-4-3-8(11(15)16)5-9(10)14-12(13)18/h3-5,7H,6H2,1-2H3,(H,15,16)(H3,13,14,18)
InChIKeyTWPKDEXCQCQUFM-UHFFFAOYSA-N
XLogP2.08
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(carbamothioylamino)-3-methoxybenzoic acid
CID 91875438
3-(2,2-dicyanoethenylamino)-4-(2-methylpropoxy)benzoic acid
CID 168543002
N-[5-acetyl-2-(2-methylpropoxy)phenyl]-2,2,2-trifluoroacetamide
CID 82156457
3-acetyl-4-(2-methylpropoxy)benzoic acid
CID 97033854
4-methoxy-3-(4-methylpentanoylcarbamothioylamino)benzoic acid
CID 28686747
3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methoxybenzoic acid
CID 63744628
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methoxybenzoic acid
CID 63742251
4-tert-butyl-3-(carbamothioylamino)benzoic acid
CID 169358028
4-(2-methylpropoxy)benzene-1,3-dicarboxamide
CID 162371646
N-[5-acetyl-2-(2-methylpropoxy)phenyl]cyclopropanecarboxamide
CID 82156444
N-[5-acetyl-2-(2-methylpropoxy)phenyl]cyclohexanecarboxamide
CID 94763152
4-methoxy-3-(2-methylpropanoylamino)benzoic acid
CID 63742748

Frequently Asked Questions

What is the IUPAC name of 3-(carbamothioylamino)-4-(2-methylpropoxy)benzoic acid?
The IUPAC name of 3-(carbamothioylamino)-4-(2-methylpropoxy)benzoic acid (CID 169357649) is 3-(carbamothioylamino)-4-(2-methylpropoxy)benzoic acid.
What is the SMILES notation for 3-(carbamothioylamino)-4-(2-methylpropoxy)benzoic acid?
The canonical SMILES for 3-(carbamothioylamino)-4-(2-methylpropoxy)benzoic acid is CC(C)COc1ccc(C(=O)O)cc1NC(N)=S.
What is the InChIKey of 3-(carbamothioylamino)-4-(2-methylpropoxy)benzoic acid?
The InChIKey is TWPKDEXCQCQUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-7(2)6-17-10-4-3-8(11(15)16)5-9(10)14-12(13)18/h3-5,7H,6H2,1-2H3,(H,15,16)(H3,13,14,18).
What are the key properties of 3-(carbamothioylamino)-4-(2-methylpropoxy)benzoic acid?
3-(carbamothioylamino)-4-(2-methylpropoxy)benzoic acid has a molecular weight of 268.34 g/mol, XLogP of 2.08, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbamothioylamino)-4-(2-methylpropoxy)benzoic acid is sourced from PubChem (CID 169357649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).