2-[(4-propoxybenzoyl)carbamothioylamino]benzoate

C18H17N2O4S- — CID 2294416

IUPAC2-[(4-propoxybenzoyl)carbamothioylamino]benzoate
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)[O-])cc1
InChIInChI=1S/C18H18N2O4S/c1-2-11-24-13-9-7-12(8-10-13)16(21)20-18(25)19-15-6-4-3-5-14(15)17(22)23/h3-10H,2,11H2,1H3,(H,22,23)(H2,19,20,21,25)/p-1
InChIKeyVYIXPNZNWRTAOK-UHFFFAOYSA-M
MW357.41 g/mol
LogP1.97
Rot. Bonds6

About 2-[(4-propoxybenzoyl)carbamothioylamino]benzoate

2-[(4-propoxybenzoyl)carbamothioylamino]benzoate (PubChem CID 2294416) has the molecular formula C18H17N2O4S- and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-[(4-propoxybenzoyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Name2-[(4-propoxybenzoyl)carbamothioylamino]benzoate
PubChem CID2294416
Molecular FormulaC18H17N2O4S-
Molecular Weight357.41 g/mol
Exact Mass357.09
IUPAC Name2-[(4-propoxybenzoyl)carbamothioylamino]benzoate
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)[O-])cc1
InChIInChI=1S/C18H18N2O4S/c1-2-11-24-13-9-7-12(8-10-13)16(21)20-18(25)19-15-6-4-3-5-14(15)17(22)23/h3-10H,2,11H2,1H3,(H,22,23)(H2,19,20,21,25)/p-1
InChIKeyVYIXPNZNWRTAOK-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'}

Analyze 2-[(4-propoxybenzoyl)carbamothioylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-hydroxyethyl)-2-[(4-propoxybenzoyl)carbamothioylamino]benzamide
CID 17351313
methyl 2-[(4-pentoxybenzoyl)carbamothioylamino]benzoate
CID 4935744
2-[(4-butoxybenzoyl)carbamothioylamino]-N-butylbenzamide
CID 17149493
2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]benzoate
CID 7278917
methyl 2-[[4-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 4953056
N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 4938956
2-[(4-pentoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4935900
2-[(4-hexoxybenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
CID 4934165
2-[(4-heptoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4951008
2-[(4-hexoxybenzoyl)carbamothioylamino]-N-(2-hydroxyethyl)benzamide
CID 17351308
2-[(4-fluorobenzoyl)carbamothioylamino]benzoate
CID 7381171
N-methyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
CID 17354136

Frequently Asked Questions

What is the IUPAC name of 2-[(4-propoxybenzoyl)carbamothioylamino]benzoate?
The IUPAC name of 2-[(4-propoxybenzoyl)carbamothioylamino]benzoate (CID 2294416) is 2-[(4-propoxybenzoyl)carbamothioylamino]benzoate.
What is the SMILES notation for 2-[(4-propoxybenzoyl)carbamothioylamino]benzoate?
The canonical SMILES for 2-[(4-propoxybenzoyl)carbamothioylamino]benzoate is CCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)[O-])cc1.
What is the InChIKey of 2-[(4-propoxybenzoyl)carbamothioylamino]benzoate?
The InChIKey is VYIXPNZNWRTAOK-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18N2O4S/c1-2-11-24-13-9-7-12(8-10-13)16(21)20-18(25)19-15-6-4-3-5-14(15)17(22)23/h3-10H,2,11H2,1H3,(H,22,23)(H2,19,20,21,25)/p-1.
What are the key properties of 2-[(4-propoxybenzoyl)carbamothioylamino]benzoate?
2-[(4-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 2-[(4-propoxybenzoyl)carbamothioylamino]benzoate is sourced from PubChem (CID 2294416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).