N-[[(2-bromobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide

C18H18BrN3O5S — CID 4925074

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

About N-[[(2-bromobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide

N-[[(2-bromobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide (PubChem CID 4925074) has the molecular formula C18H18BrN3O5S and a molecular weight of 468.33 g/mol. Its IUPAC name is N-[[(2-bromobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[[(2-bromobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
PubChem CID4925074
Molecular FormulaC18H18BrN3O5S
Molecular Weight468.33 g/mol
Exact Mass467.02
IUPAC NameN-[[(2-bromobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(=S)NNC(=O)c2ccccc2Br)cc(OC)c1OC
InChIInChI=1S/C18H18BrN3O5S/c1-25-13-8-10(9-14(26-2)15(13)27-3)16(23)20-18(28)22-21-17(24)11-6-4-5-7-12(11)19/h4-9H,1-3H3,(H,21,24)(H2,20,22,23,28)
InChIKeyLMFXSSKFTLNRBM-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

2-bromo-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 5087841
N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3523041
2-bromo-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 5087657
2-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4949353
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3934727
N-[[(2-bromobenzoyl)amino]carbamothioyl]-3-ethoxybenzamide
CID 4957845
3-bromo-N-[[(2-bromobenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17356132
3-bromo-4-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17343184
2-(3-methylbutoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4944763
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3499300
3,4,5-trimethoxy-N-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]benzamide
CID 6578542
2-(2,4-dibromophenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide
CID 4505740

Frequently Asked Questions

What is the IUPAC name of N-[[(2-bromobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[[(2-bromobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide (CID 4925074) is N-[[(2-bromobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[[(2-bromobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[[(2-bromobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NC(=S)NNC(=O)c2ccccc2Br)cc(OC)c1OC.
What is the InChIKey of N-[[(2-bromobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide?
The InChIKey is LMFXSSKFTLNRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O5S/c1-25-13-8-10(9-14(26-2)15(13)27-3)16(23)20-18(28)22-21-17(24)11-6-4-5-7-12(11)19/h4-9H,1-3H3,(H,21,24)(H2,20,22,23,28).
What are the key properties of N-[[(2-bromobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide?
N-[[(2-bromobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide 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 N-[[(2-bromobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 4925074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).