1-[(2R)-2-benzylbutyl]-3-(2-ethoxyphenyl)thiourea

C20H26N2OS — CID 100704417

IUPAC1-[(2R)-2-benzylbutyl]-3-(2-ethoxyphenyl)thiourea
SMILESCCOc1ccccc1NC(=S)NC[C@H](CC)Cc1ccccc1
InChIInChI=1S/C20H26N2OS/c1-3-16(14-17-10-6-5-7-11-17)15-21-20(24)22-18-12-8-9-13-19(18)23-4-2/h5-13,16H,3-4,14-15H2,1-2H3,(H2,21,22,24)/t16-/m1/s1
InChIKeyCSNZLLCUKCLYBP-MRXNPFEDSA-N
MW342.51 g/mol
LogP4.64
Rot. Bonds8

About 1-[(2R)-2-benzylbutyl]-3-(2-ethoxyphenyl)thiourea

1-[(2R)-2-benzylbutyl]-3-(2-ethoxyphenyl)thiourea (PubChem CID 100704417) has the molecular formula C20H26N2OS and a molecular weight of 342.51 g/mol. Its IUPAC name is 1-[(2R)-2-benzylbutyl]-3-(2-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(2R)-2-benzylbutyl]-3-(2-ethoxyphenyl)thiourea
PubChem CID100704417
Molecular FormulaC20H26N2OS
Molecular Weight342.51 g/mol
Exact Mass342.18
IUPAC Name1-[(2R)-2-benzylbutyl]-3-(2-ethoxyphenyl)thiourea
SMILESCCOc1ccccc1NC(=S)NC[C@H](CC)Cc1ccccc1
InChIInChI=1S/C20H26N2OS/c1-3-16(14-17-10-6-5-7-11-17)15-21-20(24)22-18-12-8-9-13-19(18)23-4-2/h5-13,16H,3-4,14-15H2,1-2H3,(H2,21,22,24)/t16-/m1/s1
InChIKeyCSNZLLCUKCLYBP-MRXNPFEDSA-N
XLogP4.64
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-2-benzylbutyl]-3-(2-chlorophenyl)thiourea
CID 100704229
1-(2-benzylbutyl)-3-(2,4-difluorophenyl)thiourea
CID 133154635
1-(2-benzylbutyl)-3-(3-methoxy-2-pyridinyl)thiourea
CID 133154672
1-[(2S)-2-benzylbutyl]-3-(4-methylphenyl)thiourea
CID 100704084
1-[(2S)-2-benzylbutyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 100704521
1-[(2R)-2-benzylbutyl]-3-pyridin-4-ylthiourea
CID 100705827
1-[(2R)-2-benzylbutyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100704194
1-decyl-3-(2-ethoxyphenyl)thiourea
CID 19651220
1-[(3,5-dimethylphenyl)methyl]-3-(2-ethoxyphenyl)thiourea
CID 3837590
1-dodecyl-3-(2-ethoxyphenyl)thiourea
CID 19651397
1-(2-ethoxyphenyl)-3-(2-methylbutan-2-yl)thiourea
CID 19652810
1-(2-benzylbutyl)-3-pyridin-3-ylthiourea
CID 133154669

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-benzylbutyl]-3-(2-ethoxyphenyl)thiourea?
The IUPAC name of 1-[(2R)-2-benzylbutyl]-3-(2-ethoxyphenyl)thiourea (CID 100704417) is 1-[(2R)-2-benzylbutyl]-3-(2-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-[(2R)-2-benzylbutyl]-3-(2-ethoxyphenyl)thiourea?
The canonical SMILES for 1-[(2R)-2-benzylbutyl]-3-(2-ethoxyphenyl)thiourea is CCOc1ccccc1NC(=S)NC[C@H](CC)Cc1ccccc1.
What is the InChIKey of 1-[(2R)-2-benzylbutyl]-3-(2-ethoxyphenyl)thiourea?
The InChIKey is CSNZLLCUKCLYBP-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H26N2OS/c1-3-16(14-17-10-6-5-7-11-17)15-21-20(24)22-18-12-8-9-13-19(18)23-4-2/h5-13,16H,3-4,14-15H2,1-2H3,(H2,21,22,24)/t16-/m1/s1.
What are the key properties of 1-[(2R)-2-benzylbutyl]-3-(2-ethoxyphenyl)thiourea?
1-[(2R)-2-benzylbutyl]-3-(2-ethoxyphenyl)thiourea has a molecular weight of 342.51 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-benzylbutyl]-3-(2-ethoxyphenyl)thiourea is sourced from PubChem (CID 100704417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).