1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-chlorophenyl)thiourea

C19H22ClN3O2S — CID 8626127

IUPAC1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-chlorophenyl)thiourea
SMILESCC(C)(C)c1ccc(OCC(=O)NNC(=S)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H22ClN3O2S/c1-19(2,3)13-4-10-16(11-5-13)25-12-17(24)22-23-18(26)21-15-8-6-14(20)7-9-15/h4-11H,12H2,1-3H3,(H,22,24)(H2,21,23,26)
InChIKeyKCHVEWRNAOQLQO-UHFFFAOYSA-N
MW391.92 g/mol
LogP4.03
Rot. Bonds4

About 1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-chlorophenyl)thiourea

1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-chlorophenyl)thiourea (PubChem CID 8626127) has the molecular formula C19H22ClN3O2S and a molecular weight of 391.92 g/mol. Its IUPAC name is 1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-chlorophenyl)thiourea
PubChem CID8626127
Molecular FormulaC19H22ClN3O2S
Molecular Weight391.92 g/mol
Exact Mass391.11
IUPAC Name1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-chlorophenyl)thiourea
SMILESCC(C)(C)c1ccc(OCC(=O)NNC(=S)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H22ClN3O2S/c1-19(2,3)13-4-10-16(11-5-13)25-12-17(24)22-23-18(26)21-15-8-6-14(20)7-9-15/h4-11H,12H2,1-3H3,(H,22,24)(H2,21,23,26)
InChIKeyKCHVEWRNAOQLQO-UHFFFAOYSA-N
XLogP4.03
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-chlorophenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-ethylphenyl)thiourea
CID 8616653
1-tert-butyl-3-[[2-(4-chlorophenoxy)acetyl]amino]thiourea
CID 9425491
1-[[(2R)-2-(4-tert-butylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea
CID 8635561
N-[4-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethoxy]phenyl]acetamide
CID 3073648
1-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9158071
1-(4-fluorophenyl)-3-[[2-(4-methylphenoxy)acetyl]amino]thiourea
CID 968555
1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(4-methylphenyl)urea
CID 841025
1-(4-chlorophenyl)-3-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]thiourea
CID 71459050
1-(4-ethylphenyl)-3-[[2-(4-methoxyphenoxy)acetyl]amino]thiourea
CID 7988129
1-[[2-(4-ethylphenoxy)acetyl]amino]-3-(4-methoxyphenyl)thiourea
CID 3659337
1-(4-ethoxyphenyl)-3-[[3-[2-[(4-ethoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropanoyl]amino]thiourea
CID 2831126
2-(4-tert-butylphenoxy)-N-phenylacetamide
CID 963342

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-chlorophenyl)thiourea?
The IUPAC name of 1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-chlorophenyl)thiourea (CID 8626127) is 1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-chlorophenyl)thiourea.
What is the SMILES notation for 1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-chlorophenyl)thiourea?
The canonical SMILES for 1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-chlorophenyl)thiourea is CC(C)(C)c1ccc(OCC(=O)NNC(=S)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-chlorophenyl)thiourea?
The InChIKey is KCHVEWRNAOQLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O2S/c1-19(2,3)13-4-10-16(11-5-13)25-12-17(24)22-23-18(26)21-15-8-6-14(20)7-9-15/h4-11H,12H2,1-3H3,(H,22,24)(H2,21,23,26).
What are the key properties of 1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-chlorophenyl)thiourea?
1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-chlorophenyl)thiourea has a molecular weight of 391.92 g/mol, XLogP of 4.03, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-chlorophenyl)thiourea is sourced from PubChem (CID 8626127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).