ethyl N-[(4-bromophenyl)methylcarbamothioyl]carbamate

C11H13BrN2O2S — CID 71758606

IUPACethyl N-[(4-bromophenyl)methylcarbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)NCc1ccc(Br)cc1
InChIInChI=1S/C11H13BrN2O2S/c1-2-16-11(15)14-10(17)13-7-8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3,(H2,13,14,15,17)
InChIKeyCUQGYWYUYZSEAY-UHFFFAOYSA-N
MW317.21 g/mol
LogP2.57
Rot. Bonds3

About ethyl N-[(4-bromophenyl)methylcarbamothioyl]carbamate

ethyl N-[(4-bromophenyl)methylcarbamothioyl]carbamate (PubChem CID 71758606) has the molecular formula C11H13BrN2O2S and a molecular weight of 317.21 g/mol. Its IUPAC name is ethyl N-[(4-bromophenyl)methylcarbamothioyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(4-bromophenyl)methylcarbamothioyl]carbamate
PubChem CID71758606
Molecular FormulaC11H13BrN2O2S
Molecular Weight317.21 g/mol
Exact Mass315.99
IUPAC Nameethyl N-[(4-bromophenyl)methylcarbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)NCc1ccc(Br)cc1
InChIInChI=1S/C11H13BrN2O2S/c1-2-16-11(15)14-10(17)13-7-8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3,(H2,13,14,15,17)
InChIKeyCUQGYWYUYZSEAY-UHFFFAOYSA-N
XLogP2.57
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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N-[(4-bromophenyl)methyl]butanamide
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CID 67715166
2-hydroxyethyl N-[(4-bromophenyl)methyl]carbamate
CID 79345643
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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(4-bromophenyl)methylcarbamothioyl]carbamate?
The IUPAC name of ethyl N-[(4-bromophenyl)methylcarbamothioyl]carbamate (CID 71758606) is ethyl N-[(4-bromophenyl)methylcarbamothioyl]carbamate.
What is the SMILES notation for ethyl N-[(4-bromophenyl)methylcarbamothioyl]carbamate?
The canonical SMILES for ethyl N-[(4-bromophenyl)methylcarbamothioyl]carbamate is CCOC(=O)NC(=S)NCc1ccc(Br)cc1.
What is the InChIKey of ethyl N-[(4-bromophenyl)methylcarbamothioyl]carbamate?
The InChIKey is CUQGYWYUYZSEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2S/c1-2-16-11(15)14-10(17)13-7-8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3,(H2,13,14,15,17).
What are the key properties of ethyl N-[(4-bromophenyl)methylcarbamothioyl]carbamate?
ethyl N-[(4-bromophenyl)methylcarbamothioyl]carbamate has a molecular weight of 317.21 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(4-bromophenyl)methylcarbamothioyl]carbamate is sourced from PubChem (CID 71758606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).