2-bromo-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide

C18H18BrN3O5S — CID 5087841

IUPAC2-bromo-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
SMILESCOc1cc(C(=O)NNC(=S)NC(=O)c2ccccc2Br)cc(OC)c1OC
InChIInChI=1S/C18H18BrN3O5S/c1-25-13-8-10(9-14(26-2)15(13)27-3)16(23)21-22-18(28)20-17(24)11-6-4-5-7-12(11)19/h4-9H,1-3H3,(H,21,23)(H2,20,22,24,28)
InChIKeyRIVAPDHKEYRGMG-UHFFFAOYSA-N
MW468.33 g/mol
LogP2.42
Rot. Bonds5

About 2-bromo-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide

2-bromo-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide (PubChem CID 5087841) has the molecular formula C18H18BrN3O5S and a molecular weight of 468.33 g/mol. Its IUPAC name is 2-bromo-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
PubChem CID5087841
Molecular FormulaC18H18BrN3O5S
Molecular Weight468.33 g/mol
Exact Mass467.02
IUPAC Name2-bromo-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
SMILESCOc1cc(C(=O)NNC(=S)NC(=O)c2ccccc2Br)cc(OC)c1OC
InChIInChI=1S/C18H18BrN3O5S/c1-25-13-8-10(9-14(26-2)15(13)27-3)16(23)21-22-18(28)20-17(24)11-6-4-5-7-12(11)19/h4-9H,1-3H3,(H,21,23)(H2,20,22,24,28)
InChIKeyRIVAPDHKEYRGMG-UHFFFAOYSA-N
XLogP2.42
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.33
LogP ≤ 52.42
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

N-[[(2-bromobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 4925074
2-bromo-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 5087657
2-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4949353
2-(3-methylbutoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4944763
N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3523041
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3934727
3-bromo-4-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17343184
2-(2,4-dibromophenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide
CID 4505740
1-(4-bromophenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea
CID 12511424
N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-2-fluorobenzamide
CID 4950541
2-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4980698
N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17356225

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 2-bromo-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide (CID 5087841) is 2-bromo-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 2-bromo-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 2-bromo-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide is COc1cc(C(=O)NNC(=S)NC(=O)c2ccccc2Br)cc(OC)c1OC.
What is the InChIKey of 2-bromo-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is RIVAPDHKEYRGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O5S/c1-25-13-8-10(9-14(26-2)15(13)27-3)16(23)21-22-18(28)20-17(24)11-6-4-5-7-12(11)19/h4-9H,1-3H3,(H,21,23)(H2,20,22,24,28).
What are the key properties of 2-bromo-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide?
2-bromo-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 468.33 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 5087841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).