1-[[4-[(2-bromophenoxy)methyl]benzoyl]amino]-3-(2-ethoxyphenyl)thiourea

C23H22BrN3O3S — CID 19581748

IUPAC1-[[4-[(2-bromophenoxy)methyl]benzoyl]amino]-3-(2-ethoxyphenyl)thiourea
SMILESCCOc1ccccc1NC(=S)NNC(=O)c1ccc(COc2ccccc2Br)cc1
InChIInChI=1S/C23H22BrN3O3S/c1-2-29-21-10-6-4-8-19(21)25-23(31)27-26-22(28)17-13-11-16(12-14-17)15-30-20-9-5-3-7-18(20)24/h3-14H,2,15H2,1H3,(H,26,28)(H2,25,27,31)
InChIKeyKAHDNSYSIKVDMS-UHFFFAOYSA-N
MW500.42 g/mol
LogP5.06
Rot. Bonds7

About 1-[[4-[(2-bromophenoxy)methyl]benzoyl]amino]-3-(2-ethoxyphenyl)thiourea

1-[[4-[(2-bromophenoxy)methyl]benzoyl]amino]-3-(2-ethoxyphenyl)thiourea (PubChem CID 19581748) has the molecular formula C23H22BrN3O3S and a molecular weight of 500.42 g/mol. Its IUPAC name is 1-[[4-[(2-bromophenoxy)methyl]benzoyl]amino]-3-(2-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[[4-[(2-bromophenoxy)methyl]benzoyl]amino]-3-(2-ethoxyphenyl)thiourea
PubChem CID19581748
Molecular FormulaC23H22BrN3O3S
Molecular Weight500.42 g/mol
Exact Mass499.06
IUPAC Name1-[[4-[(2-bromophenoxy)methyl]benzoyl]amino]-3-(2-ethoxyphenyl)thiourea
SMILESCCOc1ccccc1NC(=S)NNC(=O)c1ccc(COc2ccccc2Br)cc1
InChIInChI=1S/C23H22BrN3O3S/c1-2-29-21-10-6-4-8-19(21)25-23(31)27-26-22(28)17-13-11-16(12-14-17)15-30-20-9-5-3-7-18(20)24/h3-14H,2,15H2,1H3,(H,26,28)(H2,25,27,31)
InChIKeyKAHDNSYSIKVDMS-UHFFFAOYSA-N
XLogP5.06
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.42
LogP ≤ 55.06
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

1-[[3-[(3-bromophenoxy)methyl]benzoyl]amino]-3-(2-ethoxyphenyl)thiourea
CID 19581760
N-[(2-ethoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 1226913
5-bromo-2-ethoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17093702
N'-[4-[(2-bromophenoxy)methyl]benzoyl]-2-fluorobenzohydrazide
CID 17387628
N-[(2-ethoxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 1226908
4-(2-amino-2-sulfanylideneethyl)-N-(2-ethoxyphenyl)benzamide
CID 94806353
4-bromo-N-(2-phenylmethoxyphenyl)benzamide
CID 54791158
3-bromo-4-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17074107
N-[(2-phenylmethoxyphenyl)carbamothioyl]-4-propan-2-ylbenzamide
CID 17177765
4-[(2-bromophenoxy)methyl]-N-(4-carbamoylphenyl)benzamide
CID 4617873
4-[(2-bromophenoxy)methyl]-N-(6-methyl-2-pyridinyl)benzamide
CID 1039541
1-(3-chloro-2-methylphenyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea
CID 4084114

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(2-bromophenoxy)methyl]benzoyl]amino]-3-(2-ethoxyphenyl)thiourea?
The IUPAC name of 1-[[4-[(2-bromophenoxy)methyl]benzoyl]amino]-3-(2-ethoxyphenyl)thiourea (CID 19581748) is 1-[[4-[(2-bromophenoxy)methyl]benzoyl]amino]-3-(2-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-[[4-[(2-bromophenoxy)methyl]benzoyl]amino]-3-(2-ethoxyphenyl)thiourea?
The canonical SMILES for 1-[[4-[(2-bromophenoxy)methyl]benzoyl]amino]-3-(2-ethoxyphenyl)thiourea is CCOc1ccccc1NC(=S)NNC(=O)c1ccc(COc2ccccc2Br)cc1.
What is the InChIKey of 1-[[4-[(2-bromophenoxy)methyl]benzoyl]amino]-3-(2-ethoxyphenyl)thiourea?
The InChIKey is KAHDNSYSIKVDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O3S/c1-2-29-21-10-6-4-8-19(21)25-23(31)27-26-22(28)17-13-11-16(12-14-17)15-30-20-9-5-3-7-18(20)24/h3-14H,2,15H2,1H3,(H,26,28)(H2,25,27,31).
What are the key properties of 1-[[4-[(2-bromophenoxy)methyl]benzoyl]amino]-3-(2-ethoxyphenyl)thiourea?
1-[[4-[(2-bromophenoxy)methyl]benzoyl]amino]-3-(2-ethoxyphenyl)thiourea has a molecular weight of 500.42 g/mol, XLogP of 5.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(2-bromophenoxy)methyl]benzoyl]amino]-3-(2-ethoxyphenyl)thiourea is sourced from PubChem (CID 19581748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).