ethyl 3-[carbamoyl(carbonobromidimidoyl)amino]propanoate;methanethiol

C8H16BrN3O3S — CID 156847467

IUPACethyl 3-[carbamoyl(carbonobromidimidoyl)amino]propanoate;methanethiol
SMILESCS.[H]/N=C(\Br)N(CCC(=O)OCC)C(N)=O
InChIInChI=1S/C7H12BrN3O3.CH4S/c1-2-14-5(12)3-4-11(6(8)9)7(10)13;1-2/h9H,2-4H2,1H3,(H2,10,13);2H,1H3/b9-6+;
InChIKeyPEODJSAGZUPORJ-MLBSPLJJSA-N
MW314.21 g/mol
LogP1.20
Rot. Bonds4

About ethyl 3-[carbamoyl(carbonobromidimidoyl)amino]propanoate;methanethiol

ethyl 3-[carbamoyl(carbonobromidimidoyl)amino]propanoate;methanethiol (PubChem CID 156847467) has the molecular formula C8H16BrN3O3S and a molecular weight of 314.21 g/mol. Its IUPAC name is ethyl 3-[carbamoyl(carbonobromidimidoyl)amino]propanoate;methanethiol.

Molecular Properties

Compound Nameethyl 3-[carbamoyl(carbonobromidimidoyl)amino]propanoate;methanethiol
PubChem CID156847467
Molecular FormulaC8H16BrN3O3S
Molecular Weight314.21 g/mol
Exact Mass313.01
IUPAC Nameethyl 3-[carbamoyl(carbonobromidimidoyl)amino]propanoate;methanethiol
SMILESCS.[H]/N=C(\Br)N(CCC(=O)OCC)C(N)=O
InChIInChI=1S/C7H12BrN3O3.CH4S/c1-2-14-5(12)3-4-11(6(8)9)7(10)13;1-2/h9H,2-4H2,1H3,(H2,10,13);2H,1H3/b9-6+;
InChIKeyPEODJSAGZUPORJ-MLBSPLJJSA-N
XLogP1.20
TPSA96.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[Bromo-[carbamoyl-(3-ethoxy-3-oxopropyl)amino]methylidene]azanium
CID 156847551
Ethyl 3-[carbamoyl(carbonobromidimidoyl)amino]propanoate
CID 156847468

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[carbamoyl(carbonobromidimidoyl)amino]propanoate;methanethiol?
The IUPAC name of ethyl 3-[carbamoyl(carbonobromidimidoyl)amino]propanoate;methanethiol (CID 156847467) is ethyl 3-[carbamoyl(carbonobromidimidoyl)amino]propanoate;methanethiol.
What is the SMILES notation for ethyl 3-[carbamoyl(carbonobromidimidoyl)amino]propanoate;methanethiol?
The canonical SMILES for ethyl 3-[carbamoyl(carbonobromidimidoyl)amino]propanoate;methanethiol is CS.[H]/N=C(\Br)N(CCC(=O)OCC)C(N)=O.
What is the InChIKey of ethyl 3-[carbamoyl(carbonobromidimidoyl)amino]propanoate;methanethiol?
The InChIKey is PEODJSAGZUPORJ-MLBSPLJJSA-N. The full InChI is InChI=1S/C7H12BrN3O3.CH4S/c1-2-14-5(12)3-4-11(6(8)9)7(10)13;1-2/h9H,2-4H2,1H3,(H2,10,13);2H,1H3/b9-6+;.
What are the key properties of ethyl 3-[carbamoyl(carbonobromidimidoyl)amino]propanoate;methanethiol?
ethyl 3-[carbamoyl(carbonobromidimidoyl)amino]propanoate;methanethiol has a molecular weight of 314.21 g/mol, XLogP of 1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[carbamoyl(carbonobromidimidoyl)amino]propanoate;methanethiol is sourced from PubChem (CID 156847467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).