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

C20H24ClN3O2S — CID 8635561

IUPAC1-[[(2R)-2-(4-tert-butylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea
SMILESC[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H24ClN3O2S/c1-13(26-17-11-5-14(6-12-17)20(2,3)4)18(25)23-24-19(27)22-16-9-7-15(21)8-10-16/h5-13H,1-4H3,(H,23,25)(H2,22,24,27)/t13-/m1/s1
InChIKeyHBGYQVJPILXWSP-CYBMUJFWSA-N
MW405.95 g/mol
LogP4.42
Rot. Bonds4

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

1-[[(2R)-2-(4-tert-butylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea (PubChem CID 8635561) has the molecular formula C20H24ClN3O2S and a molecular weight of 405.95 g/mol. Its IUPAC name is 1-[[(2R)-2-(4-tert-butylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[[(2R)-2-(4-tert-butylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea
PubChem CID8635561
Molecular FormulaC20H24ClN3O2S
Molecular Weight405.95 g/mol
Exact Mass405.13
IUPAC Name1-[[(2R)-2-(4-tert-butylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea
SMILESC[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H24ClN3O2S/c1-13(26-17-11-5-14(6-12-17)20(2,3)4)18(25)23-24-19(27)22-16-9-7-15(21)8-10-16/h5-13H,1-4H3,(H,23,25)(H2,22,24,27)/t13-/m1/s1
InChIKeyHBGYQVJPILXWSP-CYBMUJFWSA-N
XLogP4.42
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.95
LogP ≤ 54.42
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'}

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Related Compounds

N'-[2-(4-tert-butylphenoxy)propanoyl]-4-chlorobenzohydrazide
CID 17046478
1-[2-(4-tert-butylphenoxy)propanoylamino]-3-methylthiourea
CID 4502854
1-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]-3-methylthiourea
CID 7201415
1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-chlorophenyl)thiourea
CID 8626127
1-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(4-ethoxyphenyl)thiourea
CID 8679739
1-[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea
CID 8770339
(2R)-N-(4-chlorophenyl)-2-[4-(trifluoromethyl)phenoxy]propanamide
CID 7467575
1-phenyl-3-[[(2R)-2-(4-phenylphenoxy)propanoyl]amino]thiourea
CID 39819113
N-(4-acetamidophenyl)-2-(4-chlorophenoxy)propanamide
CID 4943851
1-(3-chloro-4-fluorophenyl)-3-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]thiourea
CID 8768139
1-[[(2R)-2-(4-bromophenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea
CID 9469334
1-[[(2R)-2-(4-cyanophenoxy)propanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 8680381

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-2-(4-tert-butylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea?
The IUPAC name of 1-[[(2R)-2-(4-tert-butylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea (CID 8635561) is 1-[[(2R)-2-(4-tert-butylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea.
What is the SMILES notation for 1-[[(2R)-2-(4-tert-butylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea?
The canonical SMILES for 1-[[(2R)-2-(4-tert-butylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea is C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NNC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-[[(2R)-2-(4-tert-butylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea?
The InChIKey is HBGYQVJPILXWSP-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H24ClN3O2S/c1-13(26-17-11-5-14(6-12-17)20(2,3)4)18(25)23-24-19(27)22-16-9-7-15(21)8-10-16/h5-13H,1-4H3,(H,23,25)(H2,22,24,27)/t13-/m1/s1.
What are the key properties of 1-[[(2R)-2-(4-tert-butylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea?
1-[[(2R)-2-(4-tert-butylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea has a molecular weight of 405.95 g/mol, XLogP of 4.42, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-2-(4-tert-butylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea is sourced from PubChem (CID 8635561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).