4-[(4-butoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid

C20H22N2O4S — CID 28687969

IUPAC4-[(4-butoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)O)cc2C)cc1
InChIInChI=1S/C20H22N2O4S/c1-3-4-11-26-16-8-5-14(6-9-16)18(23)22-20(27)21-17-10-7-15(19(24)25)12-13(17)2/h5-10,12H,3-4,11H2,1-2H3,(H,24,25)(H2,21,22,23,27)
InChIKeyOJWRETQYVANWCN-UHFFFAOYSA-N
MW386.47 g/mol
LogP4.00
Rot. Bonds7

About 4-[(4-butoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid

4-[(4-butoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid (PubChem CID 28687969) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 4-[(4-butoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(4-butoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid
PubChem CID28687969
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name4-[(4-butoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)O)cc2C)cc1
InChIInChI=1S/C20H22N2O4S/c1-3-4-11-26-16-8-5-14(6-9-16)18(23)22-20(27)21-17-10-7-15(19(24)25)12-13(17)2/h5-10,12H,3-4,11H2,1-2H3,(H,24,25)(H2,21,22,23,27)
InChIKeyOJWRETQYVANWCN-UHFFFAOYSA-N
XLogP4.00
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-[(4-butoxybenzoyl)carbamothioylamino]benzoic acid
CID 91673612
3-[(4-ethoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid
CID 1327269
4-[(3,4-dimethylbenzoyl)carbamothioylamino]-3-methylbenzoic acid
CID 28687353
4-butoxy-N-[(3-chloro-4-methylphenyl)carbamothioyl]benzamide
CID 2292033
N-[(2,4-dimethylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956820
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
3-methyl-4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid
CID 28688499
4-butoxy-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide
CID 4016108
5-bromo-2-[(4-propoxybenzoyl)carbamothioylamino]benzoic acid
CID 4513562
4-hexoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131060
4-butoxy-N-[4-[4-[(4-butoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide
CID 4190773
3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 29079757

Frequently Asked Questions

What is the IUPAC name of 4-[(4-butoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[(4-butoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid (CID 28687969) is 4-[(4-butoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(4-butoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[(4-butoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid is CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)O)cc2C)cc1.
What is the InChIKey of 4-[(4-butoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid?
The InChIKey is OJWRETQYVANWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-3-4-11-26-16-8-5-14(6-9-16)18(23)22-20(27)21-17-10-7-15(19(24)25)12-13(17)2/h5-10,12H,3-4,11H2,1-2H3,(H,24,25)(H2,21,22,23,27).
What are the key properties of 4-[(4-butoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid?
4-[(4-butoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid has a molecular weight of 386.47 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid is sourced from PubChem (CID 28687969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).