ethyl N-[[2-[(2-morpholin-4-ylacetyl)amino]phenyl]carbamothioyl]carbamate;hydrochloride

C16H23ClN4O4S — CID 21482986

IUPACethyl N-[[2-[(2-morpholin-4-ylacetyl)amino]phenyl]carbamothioyl]carbamate;hydrochloride
SMILESCCOC(=O)NC(=S)Nc1ccccc1NC(=O)CN1CCOCC1.Cl
InChIInChI=1S/C16H22N4O4S.ClH/c1-2-24-16(22)19-15(25)18-13-6-4-3-5-12(13)17-14(21)11-20-7-9-23-10-8-20;/h3-6H,2,7-11H2,1H3,(H,17,21)(H2,18,19,22,25);1H
InChIKeyIPJNXGNGCKFREO-UHFFFAOYSA-N
MW402.90 g/mol
LogP1.82
Rot. Bonds5

About ethyl N-[[2-[(2-morpholin-4-ylacetyl)amino]phenyl]carbamothioyl]carbamate;hydrochloride

ethyl N-[[2-[(2-morpholin-4-ylacetyl)amino]phenyl]carbamothioyl]carbamate;hydrochloride (PubChem CID 21482986) has the molecular formula C16H23ClN4O4S and a molecular weight of 402.90 g/mol. Its IUPAC name is ethyl N-[[2-[(2-morpholin-4-ylacetyl)amino]phenyl]carbamothioyl]carbamate;hydrochloride.

Molecular Properties

Compound Nameethyl N-[[2-[(2-morpholin-4-ylacetyl)amino]phenyl]carbamothioyl]carbamate;hydrochloride
PubChem CID21482986
Molecular FormulaC16H23ClN4O4S
Molecular Weight402.90 g/mol
Exact Mass402.11
IUPAC Nameethyl N-[[2-[(2-morpholin-4-ylacetyl)amino]phenyl]carbamothioyl]carbamate;hydrochloride
SMILESCCOC(=O)NC(=S)Nc1ccccc1NC(=O)CN1CCOCC1.Cl
InChIInChI=1S/C16H22N4O4S.ClH/c1-2-24-16(22)19-15(25)18-13-6-4-3-5-12(13)17-14(21)11-20-7-9-23-10-8-20;/h3-6H,2,7-11H2,1H3,(H,17,21)(H2,18,19,22,25);1H
InChIKeyIPJNXGNGCKFREO-UHFFFAOYSA-N
XLogP1.82
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[2-[(2-morpholin-4-ylacetyl)amino]phenyl]carbamothioyl]carbamate;hydrochloride?
The IUPAC name of ethyl N-[[2-[(2-morpholin-4-ylacetyl)amino]phenyl]carbamothioyl]carbamate;hydrochloride (CID 21482986) is ethyl N-[[2-[(2-morpholin-4-ylacetyl)amino]phenyl]carbamothioyl]carbamate;hydrochloride.
What is the SMILES notation for ethyl N-[[2-[(2-morpholin-4-ylacetyl)amino]phenyl]carbamothioyl]carbamate;hydrochloride?
The canonical SMILES for ethyl N-[[2-[(2-morpholin-4-ylacetyl)amino]phenyl]carbamothioyl]carbamate;hydrochloride is CCOC(=O)NC(=S)Nc1ccccc1NC(=O)CN1CCOCC1.Cl.
What is the InChIKey of ethyl N-[[2-[(2-morpholin-4-ylacetyl)amino]phenyl]carbamothioyl]carbamate;hydrochloride?
The InChIKey is IPJNXGNGCKFREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4S.ClH/c1-2-24-16(22)19-15(25)18-13-6-4-3-5-12(13)17-14(21)11-20-7-9-23-10-8-20;/h3-6H,2,7-11H2,1H3,(H,17,21)(H2,18,19,22,25);1H.
What are the key properties of ethyl N-[[2-[(2-morpholin-4-ylacetyl)amino]phenyl]carbamothioyl]carbamate;hydrochloride?
ethyl N-[[2-[(2-morpholin-4-ylacetyl)amino]phenyl]carbamothioyl]carbamate;hydrochloride has a molecular weight of 402.90 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[2-[(2-morpholin-4-ylacetyl)amino]phenyl]carbamothioyl]carbamate;hydrochloride is sourced from PubChem (CID 21482986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).