1-[[2-(3-chlorophenoxy)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea

C17H18ClN3O3S — CID 9478901

IUPAC1-[[2-(3-chlorophenoxy)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NNC(=O)COc2cccc(Cl)c2)cc1
InChIInChI=1S/C17H18ClN3O3S/c1-23-14-7-5-12(6-8-14)10-19-17(25)21-20-16(22)11-24-15-4-2-3-13(18)9-15/h2-9H,10-11H2,1H3,(H,20,22)(H2,19,21,25)
InChIKeyPCEVVBZZYDUHDR-UHFFFAOYSA-N
MW379.87 g/mol
LogP2.42
Rot. Bonds6

About 1-[[2-(3-chlorophenoxy)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea

1-[[2-(3-chlorophenoxy)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 9478901) has the molecular formula C17H18ClN3O3S and a molecular weight of 379.87 g/mol. Its IUPAC name is 1-[[2-(3-chlorophenoxy)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[[2-(3-chlorophenoxy)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
PubChem CID9478901
Molecular FormulaC17H18ClN3O3S
Molecular Weight379.87 g/mol
Exact Mass379.08
IUPAC Name1-[[2-(3-chlorophenoxy)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NNC(=O)COc2cccc(Cl)c2)cc1
InChIInChI=1S/C17H18ClN3O3S/c1-23-14-7-5-12(6-8-14)10-19-17(25)21-20-16(22)11-24-15-4-2-3-13(18)9-15/h2-9H,10-11H2,1H3,(H,20,22)(H2,19,21,25)
InChIKeyPCEVVBZZYDUHDR-UHFFFAOYSA-N
XLogP2.42
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 52.42
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-[[2-(2-methoxyphenoxy)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8654807
2-(3-ethoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 112977714
methyl 4-[[[2-(3-chlorophenoxy)acetyl]amino]methyl]benzoate
CID 7688183
2-(3-chlorophenoxy)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 2707667
1-[(4-chloro-2-fluorobenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9086011
N-[(4-chlorophenyl)methyl]-2-(4-methoxyphenoxy)acetamide
CID 809048
2-(3-chlorophenoxy)-N-[(3-chlorophenyl)methyl]acetamide
CID 2632938
1-[[2-(3-chlorophenoxy)acetyl]amino]-3-phenylthiourea
CID 972409
N-(3-chlorophenyl)-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethoxy]benzamide
CID 162640903
N-[(4-methoxyphenyl)methyl]-2-(3-phenoxyphenoxy)acetamide
CID 2681736
2-(3-chlorophenoxy)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 99133008
N-[2-[2-(benzylcarbamothioyl)hydrazinyl]-2-oxoethyl]-2-phenoxyacetamide
CID 7977720

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-chlorophenoxy)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[[2-(3-chlorophenoxy)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea (CID 9478901) is 1-[[2-(3-chlorophenoxy)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[[2-(3-chlorophenoxy)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[[2-(3-chlorophenoxy)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)NNC(=O)COc2cccc(Cl)c2)cc1.
What is the InChIKey of 1-[[2-(3-chlorophenoxy)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is PCEVVBZZYDUHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3S/c1-23-14-7-5-12(6-8-14)10-19-17(25)21-20-16(22)11-24-15-4-2-3-13(18)9-15/h2-9H,10-11H2,1H3,(H,20,22)(H2,19,21,25).
What are the key properties of 1-[[2-(3-chlorophenoxy)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea?
1-[[2-(3-chlorophenoxy)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 379.87 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-chlorophenoxy)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 9478901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).