N-[(4-acetamidophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide

C18H18ClN3O3S — CID 1338767

IUPACN-[(4-acetamidophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(C)=O)cc2)cc1Cl
InChIInChI=1S/C18H18ClN3O3S/c1-3-25-16-9-4-12(10-15(16)19)17(24)22-18(26)21-14-7-5-13(6-8-14)20-11(2)23/h4-10H,3H2,1-2H3,(H,20,23)(H2,21,22,24,26)
InChIKeyNHKLOYXVSTVQHG-UHFFFAOYSA-N
MW391.88 g/mol
LogP3.82
Rot. Bonds5

About N-[(4-acetamidophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide

N-[(4-acetamidophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide (PubChem CID 1338767) has the molecular formula C18H18ClN3O3S and a molecular weight of 391.88 g/mol. Its IUPAC name is N-[(4-acetamidophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[(4-acetamidophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide
PubChem CID1338767
Molecular FormulaC18H18ClN3O3S
Molecular Weight391.88 g/mol
Exact Mass391.08
IUPAC NameN-[(4-acetamidophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(C)=O)cc2)cc1Cl
InChIInChI=1S/C18H18ClN3O3S/c1-3-25-16-9-4-12(10-15(16)19)17(24)22-18(26)21-14-7-5-13(6-8-14)20-11(2)23/h4-10H,3H2,1-2H3,(H,20,23)(H2,21,22,24,26)
InChIKeyNHKLOYXVSTVQHG-UHFFFAOYSA-N
XLogP3.82
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 53.82
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

4-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]benzoate
CID 6980598
3-chloro-4-ethoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide
CID 3316284
N-[(4-acetamidophenyl)carbamothioyl]-3,4,5-triethoxybenzamide
CID 2899704
N-[(4-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 1336982
3-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 1338797
3-chloro-4-ethoxy-N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 21213503
3-chloro-4-ethoxy-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 5171752
3-chloro-N-(4-chlorophenyl)-4-ethoxybenzamide
CID 876518
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 17104901
3-chloro-N-[(2-chloro-3-pyridinyl)carbamothioyl]-4-ethoxybenzamide
CID 17313677
N-[(3,4-dichlorophenyl)carbamothioyl]-3,4,5-triethoxybenzamide
CID 3561534
ethyl 4-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]benzoate
CID 1339345

Frequently Asked Questions

What is the IUPAC name of N-[(4-acetamidophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide?
The IUPAC name of N-[(4-acetamidophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide (CID 1338767) is N-[(4-acetamidophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide.
What is the SMILES notation for N-[(4-acetamidophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide?
The canonical SMILES for N-[(4-acetamidophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide is CCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(C)=O)cc2)cc1Cl.
What is the InChIKey of N-[(4-acetamidophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide?
The InChIKey is NHKLOYXVSTVQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3S/c1-3-25-16-9-4-12(10-15(16)19)17(24)22-18(26)21-14-7-5-13(6-8-14)20-11(2)23/h4-10H,3H2,1-2H3,(H,20,23)(H2,21,22,24,26).
What are the key properties of N-[(4-acetamidophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide?
N-[(4-acetamidophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide has a molecular weight of 391.88 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-acetamidophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide is sourced from PubChem (CID 1338767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).