4-methoxy-3-(4-methylpentanoylcarbamothioylamino)benzoic acid

C15H20N2O4S — CID 28686747

IUPAC4-methoxy-3-(4-methylpentanoylcarbamothioylamino)benzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC(=S)NC(=O)CCC(C)C
InChIInChI=1S/C15H20N2O4S/c1-9(2)4-7-13(18)17-15(22)16-11-8-10(14(19)20)5-6-12(11)21-3/h5-6,8-9H,4,7H2,1-3H3,(H,19,20)(H2,16,17,18,22)
InChIKeyAZFDEPQXFKIGHO-UHFFFAOYSA-N
MW324.40 g/mol
LogP2.64
Rot. Bonds6

About 4-methoxy-3-(4-methylpentanoylcarbamothioylamino)benzoic acid

4-methoxy-3-(4-methylpentanoylcarbamothioylamino)benzoic acid (PubChem CID 28686747) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is 4-methoxy-3-(4-methylpentanoylcarbamothioylamino)benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-(4-methylpentanoylcarbamothioylamino)benzoic acid
PubChem CID28686747
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name4-methoxy-3-(4-methylpentanoylcarbamothioylamino)benzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC(=S)NC(=O)CCC(C)C
InChIInChI=1S/C15H20N2O4S/c1-9(2)4-7-13(18)17-15(22)16-11-8-10(14(19)20)5-6-12(11)21-3/h5-6,8-9H,4,7H2,1-3H3,(H,19,20)(H2,16,17,18,22)
InChIKeyAZFDEPQXFKIGHO-UHFFFAOYSA-N
XLogP2.64
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 100555293
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3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid
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3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid
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3-(carbamothioylamino)-4-(2-methylpropoxy)benzoic acid
CID 169357649
3-(butan-2-ylamino)-4-methoxybenzoic acid
CID 63742955
3-[[(2S)-2-aminohexanoyl]amino]-4-methoxybenzoic acid
CID 107145552
3-[1-(dimethylamino)propan-2-ylcarbamoylamino]-4-methoxybenzoic acid
CID 82940017
4-methoxy-3-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 91673621
3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]-4-methoxybenzoic acid
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3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methoxybenzoic acid
CID 63742251

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(4-methylpentanoylcarbamothioylamino)benzoic acid?
The IUPAC name of 4-methoxy-3-(4-methylpentanoylcarbamothioylamino)benzoic acid (CID 28686747) is 4-methoxy-3-(4-methylpentanoylcarbamothioylamino)benzoic acid.
What is the SMILES notation for 4-methoxy-3-(4-methylpentanoylcarbamothioylamino)benzoic acid?
The canonical SMILES for 4-methoxy-3-(4-methylpentanoylcarbamothioylamino)benzoic acid is COc1ccc(C(=O)O)cc1NC(=S)NC(=O)CCC(C)C.
What is the InChIKey of 4-methoxy-3-(4-methylpentanoylcarbamothioylamino)benzoic acid?
The InChIKey is AZFDEPQXFKIGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-9(2)4-7-13(18)17-15(22)16-11-8-10(14(19)20)5-6-12(11)21-3/h5-6,8-9H,4,7H2,1-3H3,(H,19,20)(H2,16,17,18,22).
What are the key properties of 4-methoxy-3-(4-methylpentanoylcarbamothioylamino)benzoic acid?
4-methoxy-3-(4-methylpentanoylcarbamothioylamino)benzoic acid has a molecular weight of 324.40 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(4-methylpentanoylcarbamothioylamino)benzoic acid is sourced from PubChem (CID 28686747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).