1-(4-acetylphenyl)-3-[(1S)-1-(3-methoxyphenyl)ethyl]thiourea

C18H20N2O2S — CID 970275

IUPAC1-(4-acetylphenyl)-3-[(1S)-1-(3-methoxyphenyl)ethyl]thiourea
SMILESCOc1cccc([C@H](C)NC(=S)Nc2ccc(C(C)=O)cc2)c1
InChIInChI=1S/C18H20N2O2S/c1-12(15-5-4-6-17(11-15)22-3)19-18(23)20-16-9-7-14(8-10-16)13(2)21/h4-12H,1-3H3,(H2,19,20,23)/t12-/m0/s1
InChIKeyJBXCXSDRFRMXBX-LBPRGKRZSA-N
MW328.44 g/mol
LogP3.95
Rot. Bonds5

About 1-(4-acetylphenyl)-3-[(1S)-1-(3-methoxyphenyl)ethyl]thiourea

1-(4-acetylphenyl)-3-[(1S)-1-(3-methoxyphenyl)ethyl]thiourea (PubChem CID 970275) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[(1S)-1-(3-methoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[(1S)-1-(3-methoxyphenyl)ethyl]thiourea
PubChem CID970275
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name1-(4-acetylphenyl)-3-[(1S)-1-(3-methoxyphenyl)ethyl]thiourea
SMILESCOc1cccc([C@H](C)NC(=S)Nc2ccc(C(C)=O)cc2)c1
InChIInChI=1S/C18H20N2O2S/c1-12(15-5-4-6-17(11-15)22-3)19-18(23)20-16-9-7-14(8-10-16)13(2)21/h4-12H,1-3H3,(H2,19,20,23)/t12-/m0/s1
InChIKeyJBXCXSDRFRMXBX-LBPRGKRZSA-N
XLogP3.95
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(3-methoxyphenyl)ethyl]-3-phenylthiourea
CID 19675715
1-(3-methoxyphenyl)-3-[(1R)-1-phenylethyl]thiourea
CID 8619758
1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea
CID 8629092
1-(4-acetylphenyl)-3-[(1R)-1-(4-tert-butylphenyl)ethyl]thiourea
CID 2209954
[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 95181203
N-(4-acetylphenyl)-2-(3-methoxyphenoxy)propanamide
CID 19203966
1-(2,4-difluorophenyl)-3-[1-(3-methoxyphenyl)ethyl]thiourea
CID 17283761
4-amino-N-[1-(3-methoxyphenyl)ethyl]benzamide
CID 60927518
4-amino-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
CID 81373217
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 100643661
1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea
CID 8656099
2-amino-N-[(1R)-1-(3-methoxyphenyl)ethyl]propanamide
CID 81372926

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[(1S)-1-(3-methoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-(4-acetylphenyl)-3-[(1S)-1-(3-methoxyphenyl)ethyl]thiourea (CID 970275) is 1-(4-acetylphenyl)-3-[(1S)-1-(3-methoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[(1S)-1-(3-methoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-(4-acetylphenyl)-3-[(1S)-1-(3-methoxyphenyl)ethyl]thiourea is COc1cccc([C@H](C)NC(=S)Nc2ccc(C(C)=O)cc2)c1.
What is the InChIKey of 1-(4-acetylphenyl)-3-[(1S)-1-(3-methoxyphenyl)ethyl]thiourea?
The InChIKey is JBXCXSDRFRMXBX-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-12(15-5-4-6-17(11-15)22-3)19-18(23)20-16-9-7-14(8-10-16)13(2)21/h4-12H,1-3H3,(H2,19,20,23)/t12-/m0/s1.
What are the key properties of 1-(4-acetylphenyl)-3-[(1S)-1-(3-methoxyphenyl)ethyl]thiourea?
1-(4-acetylphenyl)-3-[(1S)-1-(3-methoxyphenyl)ethyl]thiourea has a molecular weight of 328.44 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[(1S)-1-(3-methoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 970275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).