N-[[(2-bromobenzoyl)amino]carbamothioyl]-3-ethoxybenzamide

C17H16BrN3O3S — CID 4957845

IUPACN-[[(2-bromobenzoyl)amino]carbamothioyl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NC(=S)NNC(=O)c2ccccc2Br)c1
InChIInChI=1S/C17H16BrN3O3S/c1-2-24-12-7-5-6-11(10-12)15(22)19-17(25)21-20-16(23)13-8-3-4-9-14(13)18/h3-10H,2H2,1H3,(H,20,23)(H2,19,21,22,25)
InChIKeyVSGSYZJIDUQYNU-UHFFFAOYSA-N
MW422.30 g/mol
LogP2.80
Rot. Bonds4

About N-[[(2-bromobenzoyl)amino]carbamothioyl]-3-ethoxybenzamide

N-[[(2-bromobenzoyl)amino]carbamothioyl]-3-ethoxybenzamide (PubChem CID 4957845) has the molecular formula C17H16BrN3O3S and a molecular weight of 422.30 g/mol. Its IUPAC name is N-[[(2-bromobenzoyl)amino]carbamothioyl]-3-ethoxybenzamide.

Molecular Properties

Compound NameN-[[(2-bromobenzoyl)amino]carbamothioyl]-3-ethoxybenzamide
PubChem CID4957845
Molecular FormulaC17H16BrN3O3S
Molecular Weight422.30 g/mol
Exact Mass421.01
IUPAC NameN-[[(2-bromobenzoyl)amino]carbamothioyl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NC(=S)NNC(=O)c2ccccc2Br)c1
InChIInChI=1S/C17H16BrN3O3S/c1-2-24-12-7-5-6-11(10-12)15(22)19-17(25)21-20-16(23)13-8-3-4-9-14(13)18/h3-10H,2H2,1H3,(H,20,23)(H2,19,21,22,25)
InChIKeyVSGSYZJIDUQYNU-UHFFFAOYSA-N
XLogP2.80
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.30
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

3-ethoxy-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 4957776
2-bromo-N'-(3-propoxybenzoyl)benzohydrazide
CID 4960218
2-bromo-N'-[3-(2-ethoxyethoxy)benzoyl]benzohydrazide
CID 17139785
3-ethoxy-N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4957781
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-ethoxybenzamide
CID 4957810
3-(2-ethoxyethoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]benzamide
CID 17140024
methyl 2-[(3-ethoxybenzoyl)carbamothioylamino]benzoate
CID 4957681
2-[(3-ethoxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 4957748
N-(benzamidocarbamothioyl)-3-propoxybenzamide
CID 4960455
3-butoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4957325
N-[[(2-bromobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 4925074
N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955372

Frequently Asked Questions

What is the IUPAC name of N-[[(2-bromobenzoyl)amino]carbamothioyl]-3-ethoxybenzamide?
The IUPAC name of N-[[(2-bromobenzoyl)amino]carbamothioyl]-3-ethoxybenzamide (CID 4957845) is N-[[(2-bromobenzoyl)amino]carbamothioyl]-3-ethoxybenzamide.
What is the SMILES notation for N-[[(2-bromobenzoyl)amino]carbamothioyl]-3-ethoxybenzamide?
The canonical SMILES for N-[[(2-bromobenzoyl)amino]carbamothioyl]-3-ethoxybenzamide is CCOc1cccc(C(=O)NC(=S)NNC(=O)c2ccccc2Br)c1.
What is the InChIKey of N-[[(2-bromobenzoyl)amino]carbamothioyl]-3-ethoxybenzamide?
The InChIKey is VSGSYZJIDUQYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O3S/c1-2-24-12-7-5-6-11(10-12)15(22)19-17(25)21-20-16(23)13-8-3-4-9-14(13)18/h3-10H,2H2,1H3,(H,20,23)(H2,19,21,22,25).
What are the key properties of N-[[(2-bromobenzoyl)amino]carbamothioyl]-3-ethoxybenzamide?
N-[[(2-bromobenzoyl)amino]carbamothioyl]-3-ethoxybenzamide has a molecular weight of 422.30 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2-bromobenzoyl)amino]carbamothioyl]-3-ethoxybenzamide is sourced from PubChem (CID 4957845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).