1-(4-bromophenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea

C17H18BrN3O4S — CID 12511424

IUPAC1-(4-bromophenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea
SMILESCOc1cc(C(=O)NNC(=S)Nc2ccc(Br)cc2)cc(OC)c1OC
InChIInChI=1S/C17H18BrN3O4S/c1-23-13-8-10(9-14(24-2)15(13)25-3)16(22)20-21-17(26)19-12-6-4-11(18)5-7-12/h4-9H,1-3H3,(H,20,22)(H2,19,21,26)
InChIKeyGQPSFMJCYPZQQF-UHFFFAOYSA-N
MW440.32 g/mol
LogP3.11
Rot. Bonds5

About 1-(4-bromophenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea

1-(4-bromophenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea (PubChem CID 12511424) has the molecular formula C17H18BrN3O4S and a molecular weight of 440.32 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea
PubChem CID12511424
Molecular FormulaC17H18BrN3O4S
Molecular Weight440.32 g/mol
Exact Mass439.02
IUPAC Name1-(4-bromophenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea
SMILESCOc1cc(C(=O)NNC(=S)Nc2ccc(Br)cc2)cc(OC)c1OC
InChIInChI=1S/C17H18BrN3O4S/c1-23-13-8-10(9-14(24-2)15(13)25-3)16(22)20-21-17(26)19-12-6-4-11(18)5-7-12/h4-9H,1-3H3,(H,20,22)(H2,19,21,26)
InChIKeyGQPSFMJCYPZQQF-UHFFFAOYSA-N
XLogP3.11
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.32
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3934727
2-(2,4-dibromophenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide
CID 4505740
methyl N-[(4-bromophenyl)carbamothioylamino]carbamate
CID 971874
2-bromo-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 5087841
2-(4-bromo-2-methylphenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide
CID 3494956
N-[(3,4-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1139112
2-hydroxy-N-[4-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]phenyl]acetamide
CID 155810557
N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3523041
1-(4-bromophenyl)-3-(pyridine-4-carbonylamino)thiourea
CID 5043527
N-(4-bromophenyl)-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 16567430
N-[[(2-bromobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 4925074
3,4,5-trimethoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 4943199

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea (CID 12511424) is 1-(4-bromophenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea is COc1cc(C(=O)NNC(=S)Nc2ccc(Br)cc2)cc(OC)c1OC.
What is the InChIKey of 1-(4-bromophenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea?
The InChIKey is GQPSFMJCYPZQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O4S/c1-23-13-8-10(9-14(24-2)15(13)25-3)16(22)20-21-17(26)19-12-6-4-11(18)5-7-12/h4-9H,1-3H3,(H,20,22)(H2,19,21,26).
What are the key properties of 1-(4-bromophenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea?
1-(4-bromophenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea has a molecular weight of 440.32 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea is sourced from PubChem (CID 12511424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).