1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea

C22H30N2O2S — CID 100742977

IUPAC1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea
SMILESCCOc1ccc([C@H](C)NC(=S)Nc2ccc(C(C)C)cc2)cc1OCC
InChIInChI=1S/C22H30N2O2S/c1-6-25-20-13-10-18(14-21(20)26-7-2)16(5)23-22(27)24-19-11-8-17(9-12-19)15(3)4/h8-16H,6-7H2,1-5H3,(H2,23,24,27)/t16-/m0/s1
InChIKeyZRQVHSCFYFFQLI-INIZCTEOSA-N
MW386.56 g/mol
LogP5.66
Rot. Bonds8

About 1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea

1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 100742977) has the molecular formula C22H30N2O2S and a molecular weight of 386.56 g/mol. Its IUPAC name is 1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea
PubChem CID100742977
Molecular FormulaC22H30N2O2S
Molecular Weight386.56 g/mol
Exact Mass386.20
IUPAC Name1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea
SMILESCCOc1ccc([C@H](C)NC(=S)Nc2ccc(C(C)C)cc2)cc1OCC
InChIInChI=1S/C22H30N2O2S/c1-6-25-20-13-10-18(14-21(20)26-7-2)16(5)23-22(27)24-19-11-8-17(9-12-19)15(3)4/h8-16H,6-7H2,1-5H3,(H2,23,24,27)/t16-/m0/s1
InChIKeyZRQVHSCFYFFQLI-INIZCTEOSA-N
XLogP5.66
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.56
LogP ≤ 55.66
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-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxyphenyl)thiourea
CID 133216947
1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 100743053
1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea
CID 100743113
1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3-ethoxyphenyl)thiourea
CID 100743405
1-(4-cyclopentyloxyphenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea
CID 100743634
1-(3-bromophenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea
CID 92524501
1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(2-methylphenyl)thiourea
CID 7775056
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100747955
1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea
CID 100743746
1-(4-chlorophenyl)-3-[1-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 19675632
1-(3,4-dimethoxyphenyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675491
1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-ethoxyphenyl)thiourea
CID 19675005

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea (CID 100742977) is 1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea is CCOc1ccc([C@H](C)NC(=S)Nc2ccc(C(C)C)cc2)cc1OCC.
What is the InChIKey of 1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is ZRQVHSCFYFFQLI-INIZCTEOSA-N. The full InChI is InChI=1S/C22H30N2O2S/c1-6-25-20-13-10-18(14-21(20)26-7-2)16(5)23-22(27)24-19-11-8-17(9-12-19)15(3)4/h8-16H,6-7H2,1-5H3,(H2,23,24,27)/t16-/m0/s1.
What are the key properties of 1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea?
1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 386.56 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 100742977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).