1-[[3-[(4-bromophenoxy)methyl]-4-methoxybenzoyl]amino]-3-(3-methoxyphenyl)thiourea

C23H22BrN3O4S — CID 19581719

IUPAC1-[[3-[(4-bromophenoxy)methyl]-4-methoxybenzoyl]amino]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NNC(=O)c2ccc(OC)c(COc3ccc(Br)cc3)c2)c1
InChIInChI=1S/C23H22BrN3O4S/c1-29-20-5-3-4-18(13-20)25-23(32)27-26-22(28)15-6-11-21(30-2)16(12-15)14-31-19-9-7-17(24)8-10-19/h3-13H,14H2,1-2H3,(H,26,28)(H2,25,27,32)
InChIKeyKKCUKVUWLMGCKC-UHFFFAOYSA-N
MW516.42 g/mol
LogP4.68
Rot. Bonds7

About 1-[[3-[(4-bromophenoxy)methyl]-4-methoxybenzoyl]amino]-3-(3-methoxyphenyl)thiourea

1-[[3-[(4-bromophenoxy)methyl]-4-methoxybenzoyl]amino]-3-(3-methoxyphenyl)thiourea (PubChem CID 19581719) has the molecular formula C23H22BrN3O4S and a molecular weight of 516.42 g/mol. Its IUPAC name is 1-[[3-[(4-bromophenoxy)methyl]-4-methoxybenzoyl]amino]-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[[3-[(4-bromophenoxy)methyl]-4-methoxybenzoyl]amino]-3-(3-methoxyphenyl)thiourea
PubChem CID19581719
Molecular FormulaC23H22BrN3O4S
Molecular Weight516.42 g/mol
Exact Mass515.05
IUPAC Name1-[[3-[(4-bromophenoxy)methyl]-4-methoxybenzoyl]amino]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NNC(=O)c2ccc(OC)c(COc3ccc(Br)cc3)c2)c1
InChIInChI=1S/C23H22BrN3O4S/c1-29-20-5-3-4-18(13-20)25-23(32)27-26-22(28)15-6-11-21(30-2)16(12-15)14-31-19-9-7-17(24)8-10-19/h3-13H,14H2,1-2H3,(H,26,28)(H2,25,27,32)
InChIKeyKKCUKVUWLMGCKC-UHFFFAOYSA-N
XLogP4.68
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.42
LogP ≤ 54.68
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

5-bromo-2-methoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 1018546
3-bromo-4-methoxy-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123662
1-(4-bromophenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea
CID 12511424
4-bromo-N'-[2-(2,5-dimethoxyphenyl)acetyl]benzohydrazide
CID 78805092
methyl 4-[(5-bromo-2-methoxyphenyl)methoxy]benzoate
CID 9019523
5-bromo-2-butoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17350414
4-(2-ethoxyethoxy)-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17112903
2-[[3-[(4-bromophenoxy)methyl]-4-methoxybenzoyl]amino]-5-propan-2-ylthiophene-3-carboxamide
CID 999626
2,6-dimethoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 954556
1-[3-[(5-bromo-2-methoxyphenyl)methoxy]phenyl]ethanone
CID 55399315
4-bromo-1-methoxy-2-[(3-methoxyphenoxy)methyl]benzene
CID 60666586
4-bromo-N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-(methanesulfonamido)phenyl]benzamide
CID 71747455

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(4-bromophenoxy)methyl]-4-methoxybenzoyl]amino]-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-[[3-[(4-bromophenoxy)methyl]-4-methoxybenzoyl]amino]-3-(3-methoxyphenyl)thiourea (CID 19581719) is 1-[[3-[(4-bromophenoxy)methyl]-4-methoxybenzoyl]amino]-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[[3-[(4-bromophenoxy)methyl]-4-methoxybenzoyl]amino]-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-[[3-[(4-bromophenoxy)methyl]-4-methoxybenzoyl]amino]-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)NNC(=O)c2ccc(OC)c(COc3ccc(Br)cc3)c2)c1.
What is the InChIKey of 1-[[3-[(4-bromophenoxy)methyl]-4-methoxybenzoyl]amino]-3-(3-methoxyphenyl)thiourea?
The InChIKey is KKCUKVUWLMGCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O4S/c1-29-20-5-3-4-18(13-20)25-23(32)27-26-22(28)15-6-11-21(30-2)16(12-15)14-31-19-9-7-17(24)8-10-19/h3-13H,14H2,1-2H3,(H,26,28)(H2,25,27,32).
What are the key properties of 1-[[3-[(4-bromophenoxy)methyl]-4-methoxybenzoyl]amino]-3-(3-methoxyphenyl)thiourea?
1-[[3-[(4-bromophenoxy)methyl]-4-methoxybenzoyl]amino]-3-(3-methoxyphenyl)thiourea has a molecular weight of 516.42 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(4-bromophenoxy)methyl]-4-methoxybenzoyl]amino]-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 19581719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).