1-(3-chlorophenyl)-3-[4-(4-ethoxyphenoxy)butanoylamino]thiourea

C19H22ClN3O3S — CID 9480177

IUPAC1-(3-chlorophenyl)-3-[4-(4-ethoxyphenoxy)butanoylamino]thiourea
SMILESCCOc1ccc(OCCCC(=O)NNC(=S)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C19H22ClN3O3S/c1-2-25-16-8-10-17(11-9-16)26-12-4-7-18(24)22-23-19(27)21-15-6-3-5-14(20)13-15/h3,5-6,8-11,13H,2,4,7,12H2,1H3,(H,22,24)(H2,21,23,27)
InChIKeyWZJDVSKKXPNQCS-UHFFFAOYSA-N
MW407.92 g/mol
LogP3.92
Rot. Bonds8

About 1-(3-chlorophenyl)-3-[4-(4-ethoxyphenoxy)butanoylamino]thiourea

1-(3-chlorophenyl)-3-[4-(4-ethoxyphenoxy)butanoylamino]thiourea (PubChem CID 9480177) has the molecular formula C19H22ClN3O3S and a molecular weight of 407.92 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[4-(4-ethoxyphenoxy)butanoylamino]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[4-(4-ethoxyphenoxy)butanoylamino]thiourea
PubChem CID9480177
Molecular FormulaC19H22ClN3O3S
Molecular Weight407.92 g/mol
Exact Mass407.11
IUPAC Name1-(3-chlorophenyl)-3-[4-(4-ethoxyphenoxy)butanoylamino]thiourea
SMILESCCOc1ccc(OCCCC(=O)NNC(=S)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C19H22ClN3O3S/c1-2-25-16-8-10-17(11-9-16)26-12-4-7-18(24)22-23-19(27)21-15-6-3-5-14(20)13-15/h3,5-6,8-11,13H,2,4,7,12H2,1H3,(H,22,24)(H2,21,23,27)
InChIKeyWZJDVSKKXPNQCS-UHFFFAOYSA-N
XLogP3.92
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 53.92
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

N-(3-chlorophenyl)-4-(4-methylphenoxy)butanamide
CID 2709974
1-(3-chlorophenyl)-3-[3-(2-methylphenoxy)propanoylamino]thiourea
CID 9480040
N-(3-chlorophenyl)-4-(4-propan-2-ylphenoxy)butanamide
CID 19207322
4-(4-bromophenoxy)-N-(3-chlorophenyl)butanamide
CID 7900115
4-(4-chlorophenoxy)-N-[(3-methoxyphenyl)carbamothioyl]butanamide
CID 19188819
4-[2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 4501278
1-[[2-(3-chlorophenoxy)acetyl]amino]-3-phenylthiourea
CID 972409
1-(3-chlorophenyl)-3-(3-phenylpropanoylamino)thiourea
CID 9480196
1-(4-ethoxyphenyl)-3-[[3-[2-[(4-ethoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropanoyl]amino]thiourea
CID 2831126
1-(3-chlorophenyl)-3-(4-ethoxyphenyl)urea;1-(4-ethoxyphenyl)-3-phenylurea
CID 69341761
1-(3-chlorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea
CID 9428355
4-chloro-N'-[4-(4-ethoxyphenoxy)butanoyl]benzohydrazide
CID 8014621

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[4-(4-ethoxyphenoxy)butanoylamino]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[4-(4-ethoxyphenoxy)butanoylamino]thiourea (CID 9480177) is 1-(3-chlorophenyl)-3-[4-(4-ethoxyphenoxy)butanoylamino]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[4-(4-ethoxyphenoxy)butanoylamino]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[4-(4-ethoxyphenoxy)butanoylamino]thiourea is CCOc1ccc(OCCCC(=O)NNC(=S)Nc2cccc(Cl)c2)cc1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[4-(4-ethoxyphenoxy)butanoylamino]thiourea?
The InChIKey is WZJDVSKKXPNQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O3S/c1-2-25-16-8-10-17(11-9-16)26-12-4-7-18(24)22-23-19(27)21-15-6-3-5-14(20)13-15/h3,5-6,8-11,13H,2,4,7,12H2,1H3,(H,22,24)(H2,21,23,27).
What are the key properties of 1-(3-chlorophenyl)-3-[4-(4-ethoxyphenoxy)butanoylamino]thiourea?
1-(3-chlorophenyl)-3-[4-(4-ethoxyphenoxy)butanoylamino]thiourea has a molecular weight of 407.92 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[4-(4-ethoxyphenoxy)butanoylamino]thiourea is sourced from PubChem (CID 9480177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).