1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-(2-methoxyethyl)thiourea

C19H22ClN3O3S — CID 8626240

IUPAC1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NNC(=O)c1ccc(COc2ccc(Cl)c(C)c2)cc1
InChIInChI=1S/C19H22ClN3O3S/c1-13-11-16(7-8-17(13)20)26-12-14-3-5-15(6-4-14)18(24)22-23-19(27)21-9-10-25-2/h3-8,11H,9-10,12H2,1-2H3,(H,22,24)(H2,21,23,27)
InChIKeyKYDAJZZNVNVYDI-UHFFFAOYSA-N
MW407.92 g/mol
LogP2.98
Rot. Bonds7

About 1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-(2-methoxyethyl)thiourea

1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-(2-methoxyethyl)thiourea (PubChem CID 8626240) has the molecular formula C19H22ClN3O3S and a molecular weight of 407.92 g/mol. Its IUPAC name is 1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-(2-methoxyethyl)thiourea
PubChem CID8626240
Molecular FormulaC19H22ClN3O3S
Molecular Weight407.92 g/mol
Exact Mass407.11
IUPAC Name1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NNC(=O)c1ccc(COc2ccc(Cl)c(C)c2)cc1
InChIInChI=1S/C19H22ClN3O3S/c1-13-11-16(7-8-17(13)20)26-12-14-3-5-15(6-4-14)18(24)22-23-19(27)21-9-10-25-2/h3-8,11H,9-10,12H2,1-2H3,(H,22,24)(H2,21,23,27)
InChIKeyKYDAJZZNVNVYDI-UHFFFAOYSA-N
XLogP2.98
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-cyclopropylthiourea
CID 8626251
N'-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]pyridine-2-carbohydrazide
CID 24537801
N'-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]-2-fluorobenzohydrazide
CID 18289024
N'-[2-(4-chloro-3-methylphenoxy)acetyl]-4-(2-methoxyethoxy)benzohydrazide
CID 17353570
N-[3-[2-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]hydrazinyl]-3-oxopropyl]thiophene-3-carboxamide
CID 30458940
1-[[4-[(3,4-dimethylphenoxy)methyl]benzoyl]amino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 19581697
N-[1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]hydrazinyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 24658052
N-[3-[[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]carbamoyl]phenyl]methanesulfonamide
CID 31322107
1-butyl-3-[[4-[(4-ethoxyphenoxy)methyl]benzoyl]amino]thiourea
CID 8626364
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide
CID 19295521
N'-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]-1-methyl-2-oxoquinoline-4-carbohydrazide
CID 55756044
N'-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]-6-morpholin-4-ylpyridine-3-carbohydrazide
CID 24606049

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-(2-methoxyethyl)thiourea (CID 8626240) is 1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-(2-methoxyethyl)thiourea is COCCNC(=S)NNC(=O)c1ccc(COc2ccc(Cl)c(C)c2)cc1.
What is the InChIKey of 1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-(2-methoxyethyl)thiourea?
The InChIKey is KYDAJZZNVNVYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O3S/c1-13-11-16(7-8-17(13)20)26-12-14-3-5-15(6-4-14)18(24)22-23-19(27)21-9-10-25-2/h3-8,11H,9-10,12H2,1-2H3,(H,22,24)(H2,21,23,27).
What are the key properties of 1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-(2-methoxyethyl)thiourea?
1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-(2-methoxyethyl)thiourea has a molecular weight of 407.92 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 8626240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).