N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-propoxybenzamide

C19H20ClN3O4S — CID 4960426

IUPACN-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC(=S)NNC(=O)COc2ccc(Cl)cc2)c1
InChIInChI=1S/C19H20ClN3O4S/c1-2-10-26-16-5-3-4-13(11-16)18(25)21-19(28)23-22-17(24)12-27-15-8-6-14(20)7-9-15/h3-9,11H,2,10,12H2,1H3,(H,22,24)(H2,21,23,25,28)
InChIKeySSKWDABOHGLOPY-UHFFFAOYSA-N
MW421.91 g/mol
LogP2.84
Rot. Bonds7

About N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-propoxybenzamide

N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-propoxybenzamide (PubChem CID 4960426) has the molecular formula C19H20ClN3O4S and a molecular weight of 421.91 g/mol. Its IUPAC name is N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-propoxybenzamide.

Molecular Properties

Compound NameN-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-propoxybenzamide
PubChem CID4960426
Molecular FormulaC19H20ClN3O4S
Molecular Weight421.91 g/mol
Exact Mass421.09
IUPAC NameN-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC(=S)NNC(=O)COc2ccc(Cl)cc2)c1
InChIInChI=1S/C19H20ClN3O4S/c1-2-10-26-16-5-3-4-13(11-16)18(25)21-19(28)23-22-17(24)12-27-15-8-6-14(20)7-9-15/h3-9,11H,2,10,12H2,1H3,(H,22,24)(H2,21,23,25,28)
InChIKeySSKWDABOHGLOPY-UHFFFAOYSA-N
XLogP2.84
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935941
N-(benzamidocarbamothioyl)-3-propoxybenzamide
CID 4960455
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-ethoxybenzamide
CID 4957810
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955421
N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 4982146
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
CID 5090258
3-(2-phenylethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17134801
N'-[2-(4-propan-2-ylphenoxy)acetyl]-3-propoxybenzohydrazide
CID 4960138
3-chloro-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]benzamide
CID 4940623
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 4982119
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134842
N-[(3-ethoxypropanoylamino)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 17358062

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-propoxybenzamide?
The IUPAC name of N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-propoxybenzamide (CID 4960426) is N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-propoxybenzamide.
What is the SMILES notation for N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-propoxybenzamide?
The canonical SMILES for N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-propoxybenzamide is CCCOc1cccc(C(=O)NC(=S)NNC(=O)COc2ccc(Cl)cc2)c1.
What is the InChIKey of N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-propoxybenzamide?
The InChIKey is SSKWDABOHGLOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4S/c1-2-10-26-16-5-3-4-13(11-16)18(25)21-19(28)23-22-17(24)12-27-15-8-6-14(20)7-9-15/h3-9,11H,2,10,12H2,1H3,(H,22,24)(H2,21,23,25,28).
What are the key properties of N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-propoxybenzamide?
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-propoxybenzamide has a molecular weight of 421.91 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-propoxybenzamide is sourced from PubChem (CID 4960426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).