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

C23H22BrN3O3S — CID 19581760

IUPAC1-[[3-[(3-bromophenoxy)methyl]benzoyl]amino]-3-(2-ethoxyphenyl)thiourea
SMILESCCOc1ccccc1NC(=S)NNC(=O)c1cccc(COc2cccc(Br)c2)c1
InChIInChI=1S/C23H22BrN3O3S/c1-2-29-21-12-4-3-11-20(21)25-23(31)27-26-22(28)17-8-5-7-16(13-17)15-30-19-10-6-9-18(24)14-19/h3-14H,2,15H2,1H3,(H,26,28)(H2,25,27,31)
InChIKeySCTAMSHUACQHQL-UHFFFAOYSA-N
MW500.42 g/mol
LogP5.06
Rot. Bonds7

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

1-[[3-[(3-bromophenoxy)methyl]benzoyl]amino]-3-(2-ethoxyphenyl)thiourea (PubChem CID 19581760) has the molecular formula C23H22BrN3O3S and a molecular weight of 500.42 g/mol. Its IUPAC name is 1-[[3-[(3-bromophenoxy)methyl]benzoyl]amino]-3-(2-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[[3-[(3-bromophenoxy)methyl]benzoyl]amino]-3-(2-ethoxyphenyl)thiourea
PubChem CID19581760
Molecular FormulaC23H22BrN3O3S
Molecular Weight500.42 g/mol
Exact Mass499.06
IUPAC Name1-[[3-[(3-bromophenoxy)methyl]benzoyl]amino]-3-(2-ethoxyphenyl)thiourea
SMILESCCOc1ccccc1NC(=S)NNC(=O)c1cccc(COc2cccc(Br)c2)c1
InChIInChI=1S/C23H22BrN3O3S/c1-2-29-21-12-4-3-11-20(21)25-23(31)27-26-22(28)17-8-5-7-16(13-17)15-30-19-10-6-9-18(24)14-19/h3-14H,2,15H2,1H3,(H,26,28)(H2,25,27,31)
InChIKeySCTAMSHUACQHQL-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-[[4-[(2-bromophenoxy)methyl]benzoyl]amino]-3-(2-ethoxyphenyl)thiourea
CID 19581748
3-bromo-N-(2-phenylmethoxyphenyl)benzamide
CID 54790844
3-ethoxy-N-(2-phenylmethoxyphenyl)benzamide
CID 17093571
5-bromo-2-ethoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17093702
3-(2-ethoxyethoxy)-N-[(2-ethoxyphenyl)carbamothioyl]benzamide
CID 17139907
3-bromo-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 1018499
(2R)-2-(3-bromophenoxy)-N-(2-ethoxyphenyl)propanamide
CID 1177379
2-(3-bromophenoxy)-N-(2-ethoxyphenyl)propanamide
CID 3670954
N-[(2-ethoxyphenyl)carbamothioyl]-3-fluorobenzamide
CID 17099525
1-[(3-bromophenyl)methyl]-3-(2-ethoxyphenyl)urea
CID 108898949
1-(2-ethoxyphenyl)-3-(naphthalene-2-carbonylamino)urea
CID 24818766
3-bromo-N-[2-(2-ethoxyethoxy)phenyl]benzamide
CID 54790974

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(3-bromophenoxy)methyl]benzoyl]amino]-3-(2-ethoxyphenyl)thiourea?
The IUPAC name of 1-[[3-[(3-bromophenoxy)methyl]benzoyl]amino]-3-(2-ethoxyphenyl)thiourea (CID 19581760) is 1-[[3-[(3-bromophenoxy)methyl]benzoyl]amino]-3-(2-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-[[3-[(3-bromophenoxy)methyl]benzoyl]amino]-3-(2-ethoxyphenyl)thiourea?
The canonical SMILES for 1-[[3-[(3-bromophenoxy)methyl]benzoyl]amino]-3-(2-ethoxyphenyl)thiourea is CCOc1ccccc1NC(=S)NNC(=O)c1cccc(COc2cccc(Br)c2)c1.
What is the InChIKey of 1-[[3-[(3-bromophenoxy)methyl]benzoyl]amino]-3-(2-ethoxyphenyl)thiourea?
The InChIKey is SCTAMSHUACQHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O3S/c1-2-29-21-12-4-3-11-20(21)25-23(31)27-26-22(28)17-8-5-7-16(13-17)15-30-19-10-6-9-18(24)14-19/h3-14H,2,15H2,1H3,(H,26,28)(H2,25,27,31).
What are the key properties of 1-[[3-[(3-bromophenoxy)methyl]benzoyl]amino]-3-(2-ethoxyphenyl)thiourea?
1-[[3-[(3-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-[[3-[(3-bromophenoxy)methyl]benzoyl]amino]-3-(2-ethoxyphenyl)thiourea is sourced from PubChem (CID 19581760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).