1-[3-[(2-methylphenyl)methylsulfanyl]propyl]-3-(3-prop-2-enoxyphenyl)thiourea

C21H26N2OS2 — CID 100693726

IUPAC1-[3-[(2-methylphenyl)methylsulfanyl]propyl]-3-(3-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1cccc(NC(=S)NCCCSCc2ccccc2C)c1
InChIInChI=1S/C21H26N2OS2/c1-3-13-24-20-11-6-10-19(15-20)23-21(25)22-12-7-14-26-16-18-9-5-4-8-17(18)2/h3-6,8-11,15H,1,7,12-14,16H2,2H3,(H2,22,23,25)
InChIKeyOMIQXLQCUQAJBQ-UHFFFAOYSA-N
MW386.59 g/mol
LogP5.17
Rot. Bonds10

About 1-[3-[(2-methylphenyl)methylsulfanyl]propyl]-3-(3-prop-2-enoxyphenyl)thiourea

1-[3-[(2-methylphenyl)methylsulfanyl]propyl]-3-(3-prop-2-enoxyphenyl)thiourea (PubChem CID 100693726) has the molecular formula C21H26N2OS2 and a molecular weight of 386.59 g/mol. Its IUPAC name is 1-[3-[(2-methylphenyl)methylsulfanyl]propyl]-3-(3-prop-2-enoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[3-[(2-methylphenyl)methylsulfanyl]propyl]-3-(3-prop-2-enoxyphenyl)thiourea
PubChem CID100693726
Molecular FormulaC21H26N2OS2
Molecular Weight386.59 g/mol
Exact Mass386.15
IUPAC Name1-[3-[(2-methylphenyl)methylsulfanyl]propyl]-3-(3-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1cccc(NC(=S)NCCCSCc2ccccc2C)c1
InChIInChI=1S/C21H26N2OS2/c1-3-13-24-20-11-6-10-19(15-20)23-21(25)22-12-7-14-26-16-18-9-5-4-8-17(18)2/h3-6,8-11,15H,1,7,12-14,16H2,2H3,(H2,22,23,25)
InChIKeyOMIQXLQCUQAJBQ-UHFFFAOYSA-N
XLogP5.17
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.59
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-methylphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100612400
1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100600348
1-[3-(4-methoxyphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100677856
1-[3-(3-methoxyphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100676636
1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100606046
1-(3-ethoxyphenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100699018
1-[(3-methylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100628390
2-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17086820
1-[2-(cyclohexen-1-yl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100602132
1-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 133216915
1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100697010
1-(3-prop-2-enoxyphenyl)-3-(pyridin-4-ylmethyl)thiourea
CID 100596497

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-methylphenyl)methylsulfanyl]propyl]-3-(3-prop-2-enoxyphenyl)thiourea?
The IUPAC name of 1-[3-[(2-methylphenyl)methylsulfanyl]propyl]-3-(3-prop-2-enoxyphenyl)thiourea (CID 100693726) is 1-[3-[(2-methylphenyl)methylsulfanyl]propyl]-3-(3-prop-2-enoxyphenyl)thiourea.
What is the SMILES notation for 1-[3-[(2-methylphenyl)methylsulfanyl]propyl]-3-(3-prop-2-enoxyphenyl)thiourea?
The canonical SMILES for 1-[3-[(2-methylphenyl)methylsulfanyl]propyl]-3-(3-prop-2-enoxyphenyl)thiourea is C=CCOc1cccc(NC(=S)NCCCSCc2ccccc2C)c1.
What is the InChIKey of 1-[3-[(2-methylphenyl)methylsulfanyl]propyl]-3-(3-prop-2-enoxyphenyl)thiourea?
The InChIKey is OMIQXLQCUQAJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS2/c1-3-13-24-20-11-6-10-19(15-20)23-21(25)22-12-7-14-26-16-18-9-5-4-8-17(18)2/h3-6,8-11,15H,1,7,12-14,16H2,2H3,(H2,22,23,25).
What are the key properties of 1-[3-[(2-methylphenyl)methylsulfanyl]propyl]-3-(3-prop-2-enoxyphenyl)thiourea?
1-[3-[(2-methylphenyl)methylsulfanyl]propyl]-3-(3-prop-2-enoxyphenyl)thiourea has a molecular weight of 386.59 g/mol, XLogP of 5.17, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-methylphenyl)methylsulfanyl]propyl]-3-(3-prop-2-enoxyphenyl)thiourea is sourced from PubChem (CID 100693726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).