N-(2-hydroxyethyl)-2-[(4-propoxybenzoyl)carbamothioylamino]benzamide

C20H23N3O4S — CID 17351313

IUPACN-(2-hydroxyethyl)-2-[(4-propoxybenzoyl)carbamothioylamino]benzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NCCO)cc1
InChIInChI=1S/C20H23N3O4S/c1-2-13-27-15-9-7-14(8-10-15)18(25)23-20(28)22-17-6-4-3-5-16(17)19(26)21-11-12-24/h3-10,24H,2,11-13H2,1H3,(H,21,26)(H2,22,23,25,28)
InChIKeyMUGUTBLHVMXGKE-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.32
Rot. Bonds8

About N-(2-hydroxyethyl)-2-[(4-propoxybenzoyl)carbamothioylamino]benzamide

N-(2-hydroxyethyl)-2-[(4-propoxybenzoyl)carbamothioylamino]benzamide (PubChem CID 17351313) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-2-[(4-propoxybenzoyl)carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-2-[(4-propoxybenzoyl)carbamothioylamino]benzamide
PubChem CID17351313
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC NameN-(2-hydroxyethyl)-2-[(4-propoxybenzoyl)carbamothioylamino]benzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NCCO)cc1
InChIInChI=1S/C20H23N3O4S/c1-2-13-27-15-9-7-14(8-10-15)18(25)23-20(28)22-17-6-4-3-5-16(17)19(26)21-11-12-24/h3-10,24H,2,11-13H2,1H3,(H,21,26)(H2,22,23,25,28)
InChIKeyMUGUTBLHVMXGKE-UHFFFAOYSA-N
XLogP2.32
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-hexoxybenzoyl)carbamothioylamino]-N-(2-hydroxyethyl)benzamide
CID 17351308
N-(2-hydroxyethyl)-2-[[4-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17351324
2-[(4-butoxybenzoyl)carbamothioylamino]-N-butylbenzamide
CID 17149493
N-(2-hydroxyethyl)-2-[(4-methoxybenzoyl)carbamothioylamino]benzamide
CID 17351262
2-[(4-propoxybenzoyl)carbamothioylamino]benzoate
CID 2294416
2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 4956940
2-[(4-chlorobenzoyl)carbamothioylamino]-N-(2-hydroxyethyl)benzamide
CID 17351252
N-ethyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
CID 4949252
methyl 2-[(4-pentoxybenzoyl)carbamothioylamino]benzoate
CID 4935744
2-[(4-pentoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4935900
2-[(4-heptoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4951008
2-[(4-hexoxybenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
CID 4934165

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-2-[(4-propoxybenzoyl)carbamothioylamino]benzamide?
The IUPAC name of N-(2-hydroxyethyl)-2-[(4-propoxybenzoyl)carbamothioylamino]benzamide (CID 17351313) is N-(2-hydroxyethyl)-2-[(4-propoxybenzoyl)carbamothioylamino]benzamide.
What is the SMILES notation for N-(2-hydroxyethyl)-2-[(4-propoxybenzoyl)carbamothioylamino]benzamide?
The canonical SMILES for N-(2-hydroxyethyl)-2-[(4-propoxybenzoyl)carbamothioylamino]benzamide is CCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NCCO)cc1.
What is the InChIKey of N-(2-hydroxyethyl)-2-[(4-propoxybenzoyl)carbamothioylamino]benzamide?
The InChIKey is MUGUTBLHVMXGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-2-13-27-15-9-7-14(8-10-15)18(25)23-20(28)22-17-6-4-3-5-16(17)19(26)21-11-12-24/h3-10,24H,2,11-13H2,1H3,(H,21,26)(H2,22,23,25,28).
What are the key properties of N-(2-hydroxyethyl)-2-[(4-propoxybenzoyl)carbamothioylamino]benzamide?
N-(2-hydroxyethyl)-2-[(4-propoxybenzoyl)carbamothioylamino]benzamide has a molecular weight of 401.49 g/mol, XLogP of 2.32, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-2-[(4-propoxybenzoyl)carbamothioylamino]benzamide is sourced from PubChem (CID 17351313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).