1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea

C21H28N2O4S — CID 100743053

IUPAC1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
SMILESCCOc1ccc([C@@H](C)NC(=S)Nc2ccc(OC)c(OC)c2)cc1OCC
InChIInChI=1S/C21H28N2O4S/c1-6-26-18-10-8-15(12-20(18)27-7-2)14(3)22-21(28)23-16-9-11-17(24-4)19(13-16)25-5/h8-14H,6-7H2,1-5H3,(H2,22,23,28)/t14-/m1/s1
InChIKeyTVNOIRXJOUTVQO-CQSZACIVSA-N
MW404.53 g/mol
LogP4.55
Rot. Bonds9

About 1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea

1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea (PubChem CID 100743053) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is 1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
PubChem CID100743053
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
SMILESCCOc1ccc([C@@H](C)NC(=S)Nc2ccc(OC)c(OC)c2)cc1OCC
InChIInChI=1S/C21H28N2O4S/c1-6-26-18-10-8-15(12-20(18)27-7-2)14(3)22-21(28)23-16-9-11-17(24-4)19(13-16)25-5/h8-14H,6-7H2,1-5H3,(H2,22,23,28)/t14-/m1/s1
InChIKeyTVNOIRXJOUTVQO-CQSZACIVSA-N
XLogP4.55
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100742977
1-[1-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxyphenyl)thiourea
CID 133216947
1-(3,4-dimethoxyphenyl)-3-[(1R)-1-(3,4-dimethylphenyl)ethyl]thiourea
CID 978145
1-(3,4-dimethoxyphenyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675491
1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3-ethoxyphenyl)thiourea
CID 100743405
1-(4-chlorophenyl)-3-[1-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 19675632
1-(3-bromophenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea
CID 92524501
1-[1-(4-butan-2-ylphenyl)propyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 2957972
1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea
CID 100743113
1-(4-cyclopentyloxyphenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea
CID 100743634
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 19675646
1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(2-methylphenyl)thiourea
CID 7775056

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea?
The IUPAC name of 1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea (CID 100743053) is 1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea is CCOc1ccc([C@@H](C)NC(=S)Nc2ccc(OC)c(OC)c2)cc1OCC.
What is the InChIKey of 1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea?
The InChIKey is TVNOIRXJOUTVQO-CQSZACIVSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-6-26-18-10-8-15(12-20(18)27-7-2)14(3)22-21(28)23-16-9-11-17(24-4)19(13-16)25-5/h8-14H,6-7H2,1-5H3,(H2,22,23,28)/t14-/m1/s1.
What are the key properties of 1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea?
1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea has a molecular weight of 404.53 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea is sourced from PubChem (CID 100743053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).