propyl 4-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate

C16H20BrN3O5S — CID 4933739

IUPACpropyl 4-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1
InChIInChI=1S/C16H20BrN3O5S/c1-2-9-24-15(23)8-7-13(21)18-16(26)20-19-14(22)10-25-12-5-3-11(17)4-6-12/h3-6H,2,7-10H2,1H3,(H,19,22)(H2,18,20,21,26)
InChIKeyNFYIZCPWMQSASH-UHFFFAOYSA-N
MW446.32 g/mol
LogP1.58
Rot. Bonds8

About propyl 4-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate

propyl 4-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate (PubChem CID 4933739) has the molecular formula C16H20BrN3O5S and a molecular weight of 446.32 g/mol. Its IUPAC name is propyl 4-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Namepropyl 4-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
PubChem CID4933739
Molecular FormulaC16H20BrN3O5S
Molecular Weight446.32 g/mol
Exact Mass445.03
IUPAC Namepropyl 4-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1
InChIInChI=1S/C16H20BrN3O5S/c1-2-9-24-15(23)8-7-13(21)18-16(26)20-19-14(22)10-25-12-5-3-11(17)4-6-12/h3-6H,2,7-10H2,1H3,(H,19,22)(H2,18,20,21,26)
InChIKeyNFYIZCPWMQSASH-UHFFFAOYSA-N
XLogP1.58
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.32
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

propyl 4-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioylamino]-4-oxobutanoate
CID 4933687
propyl 4-[2-oxo-2-[2-[[4-oxo-4-(2-phenylethoxy)butanoyl]carbamothioyl]hydrazinyl]ethoxy]benzoate
CID 4928162
propyl 4-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4933738
propyl 4-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4933696
2-methoxyethyl 4-oxo-4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioylamino]butanoate
CID 17338934
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935986
2-methoxyethyl 4-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 17338975
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide
CID 4505092
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353931
propyl 4-oxo-4-[[(4-phenylmethoxybenzoyl)amino]carbamothioylamino]butanoate
CID 4933378
propyl 4-[[(4-anilino-4-oxobutanoyl)amino]carbamothioylamino]-4-oxobutanoate
CID 4933695
4-[2-[[2-(4-bromophenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxo-N-phenylbutanamide
CID 4508282

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of propyl 4-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate (CID 4933739) is propyl 4-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for propyl 4-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for propyl 4-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate is CCCOC(=O)CCC(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1.
What is the InChIKey of propyl 4-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate?
The InChIKey is NFYIZCPWMQSASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O5S/c1-2-9-24-15(23)8-7-13(21)18-16(26)20-19-14(22)10-25-12-5-3-11(17)4-6-12/h3-6H,2,7-10H2,1H3,(H,19,22)(H2,18,20,21,26).
What are the key properties of propyl 4-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate?
propyl 4-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate has a molecular weight of 446.32 g/mol, XLogP of 1.58, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 4933739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).