4-[(3-propoxybenzoyl)carbamothioylamino]benzoate

C18H17N2O4S- — CID 2297528

IUPAC4-[(3-propoxybenzoyl)carbamothioylamino]benzoate
SMILESCCCOc1cccc(C(=O)NC(=S)Nc2ccc(C(=O)[O-])cc2)c1
InChIInChI=1S/C18H18N2O4S/c1-2-10-24-15-5-3-4-13(11-15)16(21)20-18(25)19-14-8-6-12(7-9-14)17(22)23/h3-9,11H,2,10H2,1H3,(H,22,23)(H2,19,20,21,25)/p-1
InChIKeyNAMGOFSARPQEHD-UHFFFAOYSA-M
MW357.41 g/mol
LogP1.97
Rot. Bonds6

About 4-[(3-propoxybenzoyl)carbamothioylamino]benzoate

4-[(3-propoxybenzoyl)carbamothioylamino]benzoate (PubChem CID 2297528) has the molecular formula C18H17N2O4S- and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-[(3-propoxybenzoyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Name4-[(3-propoxybenzoyl)carbamothioylamino]benzoate
PubChem CID2297528
Molecular FormulaC18H17N2O4S-
Molecular Weight357.41 g/mol
Exact Mass357.09
IUPAC Name4-[(3-propoxybenzoyl)carbamothioylamino]benzoate
SMILESCCCOc1cccc(C(=O)NC(=S)Nc2ccc(C(=O)[O-])cc2)c1
InChIInChI=1S/C18H18N2O4S/c1-2-10-24-15-5-3-4-13(11-15)16(21)20-18(25)19-14-8-6-12(7-9-14)17(22)23/h3-9,11H,2,10H2,1H3,(H,22,23)(H2,19,20,21,25)/p-1
InChIKeyNAMGOFSARPQEHD-UHFFFAOYSA-M
XLogP1.97
TPSA90.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(propanoylamino)phenyl]carbamothioyl]-3-propoxybenzamide
CID 2184986
N-phenyl-3-[(3-propoxybenzoyl)carbamothioylamino]benzamide
CID 54781287
3-butoxy-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 28642948
3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17340591
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-propoxybenzamide
CID 4960395
N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-3-propoxybenzamide
CID 17109659
4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoate
CID 7316263
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3-propoxybenzamide
CID 4960309
N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide
CID 17235751
N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propoxybenzamide
CID 54781023
N-[(4-heptoxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955369
3-[(4-butoxybenzoyl)carbamothioylamino]benzoate
CID 2296288

Frequently Asked Questions

What is the IUPAC name of 4-[(3-propoxybenzoyl)carbamothioylamino]benzoate?
The IUPAC name of 4-[(3-propoxybenzoyl)carbamothioylamino]benzoate (CID 2297528) is 4-[(3-propoxybenzoyl)carbamothioylamino]benzoate.
What is the SMILES notation for 4-[(3-propoxybenzoyl)carbamothioylamino]benzoate?
The canonical SMILES for 4-[(3-propoxybenzoyl)carbamothioylamino]benzoate is CCCOc1cccc(C(=O)NC(=S)Nc2ccc(C(=O)[O-])cc2)c1.
What is the InChIKey of 4-[(3-propoxybenzoyl)carbamothioylamino]benzoate?
The InChIKey is NAMGOFSARPQEHD-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18N2O4S/c1-2-10-24-15-5-3-4-13(11-15)16(21)20-18(25)19-14-8-6-12(7-9-14)17(22)23/h3-9,11H,2,10H2,1H3,(H,22,23)(H2,19,20,21,25)/p-1.
What are the key properties of 4-[(3-propoxybenzoyl)carbamothioylamino]benzoate?
4-[(3-propoxybenzoyl)carbamothioylamino]benzoate has a molecular weight of 357.41 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-propoxybenzoyl)carbamothioylamino]benzoate is sourced from PubChem (CID 2297528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).