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

C18H20N2OS — CID 100628390

IUPAC1-[(3-methylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1cccc(NC(=S)NCc2cccc(C)c2)c1
InChIInChI=1S/C18H20N2OS/c1-3-10-21-17-9-5-8-16(12-17)20-18(22)19-13-15-7-4-6-14(2)11-15/h3-9,11-12H,1,10,13H2,2H3,(H2,19,20,22)
InChIKeyKDRLKYHGISTFGT-UHFFFAOYSA-N
MW312.44 g/mol
LogP4.05
Rot. Bonds6

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

1-[(3-methylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea (PubChem CID 100628390) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(3-methylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea
PubChem CID100628390
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name1-[(3-methylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1cccc(NC(=S)NCc2cccc(C)c2)c1
InChIInChI=1S/C18H20N2OS/c1-3-10-21-17-9-5-8-16(12-17)20-18(22)19-13-15-7-4-6-14(2)11-15/h3-9,11-12H,1,10,13H2,2H3,(H2,19,20,22)
InChIKeyKDRLKYHGISTFGT-UHFFFAOYSA-N
XLogP4.05
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 54.05
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-(3-prop-2-enoxyphenyl)-3-(pyridin-4-ylmethyl)thiourea
CID 100596497
1-(3-ethoxyphenyl)-3-[(3-ethoxyphenyl)methyl]thiourea
CID 100633173
1-[3-(4-methylphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100612400
1-[(4-piperidin-1-ylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100624256
1-[3-(3-methoxyphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100676636
1-[(3-fluorophenyl)methyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100763759
1-[(2R)-2-benzylbutyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100705513
1-pentan-3-yl-3-(3-prop-2-enoxyphenyl)thiourea
CID 100755285
1-[(3-ethoxyphenyl)methyl]-3-(3-methoxyphenyl)thiourea
CID 100632641
1-(3-ethoxyphenyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 100763102
1-(3-methylphenyl)-3-prop-2-enylthiourea
CID 3492074
1-[3-(4-methoxyphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100677856

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea?
The IUPAC name of 1-[(3-methylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea (CID 100628390) is 1-[(3-methylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea.
What is the SMILES notation for 1-[(3-methylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea?
The canonical SMILES for 1-[(3-methylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea is C=CCOc1cccc(NC(=S)NCc2cccc(C)c2)c1.
What is the InChIKey of 1-[(3-methylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea?
The InChIKey is KDRLKYHGISTFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS/c1-3-10-21-17-9-5-8-16(12-17)20-18(22)19-13-15-7-4-6-14(2)11-15/h3-9,11-12H,1,10,13H2,2H3,(H2,19,20,22).
What are the key properties of 1-[(3-methylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea?
1-[(3-methylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea has a molecular weight of 312.44 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea is sourced from PubChem (CID 100628390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).