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

C18H19N3O3S — CID 4636699

IUPACN-[4-(acetylcarbamothioylamino)phenyl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)Nc2ccc(NC(=S)NC(C)=O)cc2)c1
InChIInChI=1S/C18H19N3O3S/c1-3-24-16-6-4-5-13(11-16)17(23)20-14-7-9-15(10-8-14)21-18(25)19-12(2)22/h4-11H,3H2,1-2H3,(H,20,23)(H2,19,21,22,25)
InChIKeyBTDDTMMLIRMVLT-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.17
Rot. Bonds5

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

N-[4-(acetylcarbamothioylamino)phenyl]-3-ethoxybenzamide (PubChem CID 4636699) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is N-[4-(acetylcarbamothioylamino)phenyl]-3-ethoxybenzamide.

Molecular Properties

Compound NameN-[4-(acetylcarbamothioylamino)phenyl]-3-ethoxybenzamide
PubChem CID4636699
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC NameN-[4-(acetylcarbamothioylamino)phenyl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)Nc2ccc(NC(=S)NC(C)=O)cc2)c1
InChIInChI=1S/C18H19N3O3S/c1-3-24-16-6-4-5-13(11-16)17(23)20-14-7-9-15(10-8-14)21-18(25)19-12(2)22/h4-11H,3H2,1-2H3,(H,20,23)(H2,19,21,22,25)
InChIKeyBTDDTMMLIRMVLT-UHFFFAOYSA-N
XLogP3.17
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.17
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

N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4636534
N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4629276
N-[(3-acetylphenyl)carbamothioyl]-3-ethoxybenzamide
CID 4530802
N-[4-[(3-ethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 1048282
N-[4-[(3-ethoxybenzoyl)amino]phenyl]-3-methylbenzamide
CID 1361715
N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 17199750
3-ethoxy-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 4957755
N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-3-ethoxybenzamide
CID 4957827
3-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 4957757
3-ethoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 883436
N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide
CID 17235751
O-[3-[(4-ethoxyphenyl)carbamoyl]phenyl] N-(4-ethoxyphenyl)carbamothioate
CID 1243978

Frequently Asked Questions

What is the IUPAC name of N-[4-(acetylcarbamothioylamino)phenyl]-3-ethoxybenzamide?
The IUPAC name of N-[4-(acetylcarbamothioylamino)phenyl]-3-ethoxybenzamide (CID 4636699) is N-[4-(acetylcarbamothioylamino)phenyl]-3-ethoxybenzamide.
What is the SMILES notation for N-[4-(acetylcarbamothioylamino)phenyl]-3-ethoxybenzamide?
The canonical SMILES for N-[4-(acetylcarbamothioylamino)phenyl]-3-ethoxybenzamide is CCOc1cccc(C(=O)Nc2ccc(NC(=S)NC(C)=O)cc2)c1.
What is the InChIKey of N-[4-(acetylcarbamothioylamino)phenyl]-3-ethoxybenzamide?
The InChIKey is BTDDTMMLIRMVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-3-24-16-6-4-5-13(11-16)17(23)20-14-7-9-15(10-8-14)21-18(25)19-12(2)22/h4-11H,3H2,1-2H3,(H,20,23)(H2,19,21,22,25).
What are the key properties of N-[4-(acetylcarbamothioylamino)phenyl]-3-ethoxybenzamide?
N-[4-(acetylcarbamothioylamino)phenyl]-3-ethoxybenzamide has a molecular weight of 357.44 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(acetylcarbamothioylamino)phenyl]-3-ethoxybenzamide is sourced from PubChem (CID 4636699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).