N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-ethoxybenzamide

C19H20N4O3S2 — CID 4636534

IUPACN-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2ccc(NC(=S)NC(C)=O)cc2)c1
InChIInChI=1S/C19H20N4O3S2/c1-3-26-16-6-4-5-13(11-16)17(25)23-19(28)22-15-9-7-14(8-10-15)21-18(27)20-12(2)24/h4-11H,3H2,1-2H3,(H2,20,21,24,27)(H2,22,23,25,28)
InChIKeyCXWFOLOLNAETCC-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.05
Rot. Bonds5

About N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-ethoxybenzamide

N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-ethoxybenzamide (PubChem CID 4636534) has the molecular formula C19H20N4O3S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-ethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-ethoxybenzamide
PubChem CID4636534
Molecular FormulaC19H20N4O3S2
Molecular Weight416.53 g/mol
Exact Mass416.10
IUPAC NameN-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2ccc(NC(=S)NC(C)=O)cc2)c1
InChIInChI=1S/C19H20N4O3S2/c1-3-26-16-6-4-5-13(11-16)17(25)23-19(28)22-15-9-7-14(8-10-15)21-18(27)20-12(2)24/h4-11H,3H2,1-2H3,(H2,20,21,24,27)(H2,22,23,25,28)
InChIKeyCXWFOLOLNAETCC-UHFFFAOYSA-N
XLogP3.05
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.05
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

N-[4-(acetylcarbamothioylamino)phenyl]-3-ethoxybenzamide
CID 4636699
N-[(3-acetylphenyl)carbamothioyl]-3-ethoxybenzamide
CID 4530802
N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4629276
N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 17199750
3-ethoxy-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 4957755
3-ethoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 883436
3-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 4957757
N-[4-[(3-ethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 1048282
3-ethoxy-N-(pyridin-3-ylcarbamothioyl)benzamide
CID 835033
3-[(3-ethoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 17197743
N-[(4-ethoxyphenyl)carbamothioyl]-3-fluorobenzamide
CID 881380
3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17340591

Frequently Asked Questions

What is the IUPAC name of N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-ethoxybenzamide?
The IUPAC name of N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-ethoxybenzamide (CID 4636534) is N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-ethoxybenzamide.
What is the SMILES notation for N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-ethoxybenzamide?
The canonical SMILES for N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-ethoxybenzamide is CCOc1cccc(C(=O)NC(=S)Nc2ccc(NC(=S)NC(C)=O)cc2)c1.
What is the InChIKey of N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-ethoxybenzamide?
The InChIKey is CXWFOLOLNAETCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S2/c1-3-26-16-6-4-5-13(11-16)17(25)23-19(28)22-15-9-7-14(8-10-15)21-18(27)20-12(2)24/h4-11H,3H2,1-2H3,(H2,20,21,24,27)(H2,22,23,25,28).
What are the key properties of N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-ethoxybenzamide?
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-ethoxybenzamide has a molecular weight of 416.53 g/mol, XLogP of 3.05, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-ethoxybenzamide is sourced from PubChem (CID 4636534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).