1-[3-(4-methylphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea

C20H24N2OS — CID 100612400

IUPAC1-[3-(4-methylphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1cccc(NC(=S)NCCCc2ccc(C)cc2)c1
InChIInChI=1S/C20H24N2OS/c1-3-14-23-19-8-4-7-18(15-19)22-20(24)21-13-5-6-17-11-9-16(2)10-12-17/h3-4,7-12,15H,1,5-6,13-14H2,2H3,(H2,21,22,24)
InChIKeyVASPHFACIPMLRR-UHFFFAOYSA-N
MW340.49 g/mol
LogP4.48
Rot. Bonds8

About 1-[3-(4-methylphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea

1-[3-(4-methylphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea (PubChem CID 100612400) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is 1-[3-(4-methylphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[3-(4-methylphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
PubChem CID100612400
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name1-[3-(4-methylphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1cccc(NC(=S)NCCCc2ccc(C)cc2)c1
InChIInChI=1S/C20H24N2OS/c1-3-14-23-19-8-4-7-18(15-19)22-20(24)21-13-5-6-17-11-9-16(2)10-12-17/h3-4,7-12,15H,1,5-6,13-14H2,2H3,(H2,21,22,24)
InChIKeyVASPHFACIPMLRR-UHFFFAOYSA-N
XLogP4.48
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-methoxyphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100677856
1-[3-(3-methoxyphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100676636
1-[(3-methylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100628390
1-(3-bromophenyl)-3-[3-(4-methylphenyl)propyl]thiourea
CID 100611367
1-[3-[(2-methylphenyl)methylsulfanyl]propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100693726
1-[2-(cyclohexen-1-yl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100602132
1-[(R)-(4-methylphenyl)-phenylmethyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100661315
1-(3-propan-2-yloxyphenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea
CID 100681927
1-(3-prop-2-enoxyphenyl)-3-(pyridin-4-ylmethyl)thiourea
CID 100596497
1-(3-ethoxyphenyl)-3-[3-(3-methoxyphenyl)propyl]thiourea
CID 100676423
1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100686869
1-(2-phenylethyl)-3-(3-prop-2-enoxyphenyl)urea
CID 60576890

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea?
The IUPAC name of 1-[3-(4-methylphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea (CID 100612400) is 1-[3-(4-methylphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea.
What is the SMILES notation for 1-[3-(4-methylphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea?
The canonical SMILES for 1-[3-(4-methylphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea is C=CCOc1cccc(NC(=S)NCCCc2ccc(C)cc2)c1.
What is the InChIKey of 1-[3-(4-methylphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea?
The InChIKey is VASPHFACIPMLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS/c1-3-14-23-19-8-4-7-18(15-19)22-20(24)21-13-5-6-17-11-9-16(2)10-12-17/h3-4,7-12,15H,1,5-6,13-14H2,2H3,(H2,21,22,24).
What are the key properties of 1-[3-(4-methylphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea?
1-[3-(4-methylphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea has a molecular weight of 340.49 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea is sourced from PubChem (CID 100612400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).