1-[(2R)-2-benzylbutyl]-3-(3-prop-2-enoxyphenyl)thiourea

C21H26N2OS — CID 100705513

IUPAC1-[(2R)-2-benzylbutyl]-3-(3-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1cccc(NC(=S)NC[C@H](CC)Cc2ccccc2)c1
InChIInChI=1S/C21H26N2OS/c1-3-13-24-20-12-8-11-19(15-20)23-21(25)22-16-17(4-2)14-18-9-6-5-7-10-18/h3,5-12,15,17H,1,4,13-14,16H2,2H3,(H2,22,23,25)/t17-/m1/s1
InChIKeyMQRRRIRNXVAFJM-QGZVFWFLSA-N
MW354.52 g/mol
LogP4.81
Rot. Bonds9

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

1-[(2R)-2-benzylbutyl]-3-(3-prop-2-enoxyphenyl)thiourea (PubChem CID 100705513) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is 1-[(2R)-2-benzylbutyl]-3-(3-prop-2-enoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(2R)-2-benzylbutyl]-3-(3-prop-2-enoxyphenyl)thiourea
PubChem CID100705513
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name1-[(2R)-2-benzylbutyl]-3-(3-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1cccc(NC(=S)NC[C@H](CC)Cc2ccccc2)c1
InChIInChI=1S/C21H26N2OS/c1-3-13-24-20-12-8-11-19(15-20)23-21(25)22-16-17(4-2)14-18-9-6-5-7-10-18/h3,5-12,15,17H,1,4,13-14,16H2,2H3,(H2,22,23,25)/t17-/m1/s1
InChIKeyMQRRRIRNXVAFJM-QGZVFWFLSA-N
XLogP4.81
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-pentan-3-yl-3-(3-prop-2-enoxyphenyl)thiourea
CID 100755285
1-[(2R)-2-benzylbutyl]-3-pyridin-4-ylthiourea
CID 100705827
1-[(3-methylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100628390
1-[(2S)-2-benzylbutyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 100704521
1-(2-benzylbutyl)-3-pyridin-3-ylthiourea
CID 133154669
1-[(2R)-1-phenoxypropan-2-yl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100750799
1-[(2S)-2-benzylbutyl]-3-(4-methylphenyl)thiourea
CID 100704084
1-(3-prop-2-enoxyphenyl)-3-(pyridin-4-ylmethyl)thiourea
CID 100596497
1-[(2R)-2-benzylbutyl]-3-(2-ethoxyphenyl)thiourea
CID 100704417
1-[(2R)-2-benzylbutyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100704194
1-[3-(3-methoxyphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100676636
1-[(R)-(4-methylphenyl)-phenylmethyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100661315

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-benzylbutyl]-3-(3-prop-2-enoxyphenyl)thiourea?
The IUPAC name of 1-[(2R)-2-benzylbutyl]-3-(3-prop-2-enoxyphenyl)thiourea (CID 100705513) is 1-[(2R)-2-benzylbutyl]-3-(3-prop-2-enoxyphenyl)thiourea.
What is the SMILES notation for 1-[(2R)-2-benzylbutyl]-3-(3-prop-2-enoxyphenyl)thiourea?
The canonical SMILES for 1-[(2R)-2-benzylbutyl]-3-(3-prop-2-enoxyphenyl)thiourea is C=CCOc1cccc(NC(=S)NC[C@H](CC)Cc2ccccc2)c1.
What is the InChIKey of 1-[(2R)-2-benzylbutyl]-3-(3-prop-2-enoxyphenyl)thiourea?
The InChIKey is MQRRRIRNXVAFJM-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-3-13-24-20-12-8-11-19(15-20)23-21(25)22-16-17(4-2)14-18-9-6-5-7-10-18/h3,5-12,15,17H,1,4,13-14,16H2,2H3,(H2,22,23,25)/t17-/m1/s1.
What are the key properties of 1-[(2R)-2-benzylbutyl]-3-(3-prop-2-enoxyphenyl)thiourea?
1-[(2R)-2-benzylbutyl]-3-(3-prop-2-enoxyphenyl)thiourea has a molecular weight of 354.52 g/mol, XLogP of 4.81, 9 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-(3-prop-2-enoxyphenyl)thiourea is sourced from PubChem (CID 100705513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).