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

C21H24BrN3O6S — CID 17343184

IUPAC3-bromo-4-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
SMILESCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1Br
InChIInChI=1S/C21H24BrN3O6S/c1-5-8-31-15-7-6-12(9-14(15)22)19(26)23-21(32)25-24-20(27)13-10-16(28-2)18(30-4)17(11-13)29-3/h6-7,9-11H,5,8H2,1-4H3,(H,24,27)(H2,23,25,26,32)
InChIKeyXCTVFPVLWQNZJU-UHFFFAOYSA-N
MW526.41 g/mol
LogP3.21
Rot. Bonds8

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

3-bromo-4-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide (PubChem CID 17343184) has the molecular formula C21H24BrN3O6S and a molecular weight of 526.41 g/mol. Its IUPAC name is 3-bromo-4-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
PubChem CID17343184
Molecular FormulaC21H24BrN3O6S
Molecular Weight526.41 g/mol
Exact Mass525.06
IUPAC Name3-bromo-4-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
SMILESCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1Br
InChIInChI=1S/C21H24BrN3O6S/c1-5-8-31-15-7-6-12(9-14(15)22)19(26)23-21(32)25-24-20(27)13-10-16(28-2)18(30-4)17(11-13)29-3/h6-7,9-11H,5,8H2,1-4H3,(H,24,27)(H2,23,25,26,32)
InChIKeyXCTVFPVLWQNZJU-UHFFFAOYSA-N
XLogP3.21
TPSA107.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.41
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-bromo-N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343187
3-bromo-N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343209
3-bromo-4-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4956198
3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343152
N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3523041
2-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4949353
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951077
N'-[3-bromo-4-(3-methylbutoxy)benzoyl]-3,4,5-trimethoxybenzohydrazide
CID 17339516
3-bromo-4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4959904
2-(2,4-dibromophenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide
CID 4505740
3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propoxybenzamide
CID 17343040
3-bromo-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343234

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide (CID 17343184) is 3-bromo-4-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide is CCCOc1ccc(C(=O)NC(=S)NNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1Br.
What is the InChIKey of 3-bromo-4-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is XCTVFPVLWQNZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O6S/c1-5-8-31-15-7-6-12(9-14(15)22)19(26)23-21(32)25-24-20(27)13-10-16(28-2)18(30-4)17(11-13)29-3/h6-7,9-11H,5,8H2,1-4H3,(H,24,27)(H2,23,25,26,32).
What are the key properties of 3-bromo-4-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide?
3-bromo-4-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 526.41 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 17343184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).