1-(4-tert-butylphenyl)-3-[(3-methoxyphenyl)methyl]thiourea

C19H24N2OS — CID 3686008

IUPAC1-(4-tert-butylphenyl)-3-[(3-methoxyphenyl)methyl]thiourea
SMILESCOc1cccc(CNC(=S)Nc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C19H24N2OS/c1-19(2,3)15-8-10-16(11-9-15)21-18(23)20-13-14-6-5-7-17(12-14)22-4/h5-12H,13H2,1-4H3,(H2,20,21,23)
InChIKeyYUCHRHFTWRORBQ-UHFFFAOYSA-N
MW328.48 g/mol
LogP4.48
Rot. Bonds4

About 1-(4-tert-butylphenyl)-3-[(3-methoxyphenyl)methyl]thiourea

1-(4-tert-butylphenyl)-3-[(3-methoxyphenyl)methyl]thiourea (PubChem CID 3686008) has the molecular formula C19H24N2OS and a molecular weight of 328.48 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[(3-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[(3-methoxyphenyl)methyl]thiourea
PubChem CID3686008
Molecular FormulaC19H24N2OS
Molecular Weight328.48 g/mol
Exact Mass328.16
IUPAC Name1-(4-tert-butylphenyl)-3-[(3-methoxyphenyl)methyl]thiourea
SMILESCOc1cccc(CNC(=S)Nc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C19H24N2OS/c1-19(2,3)15-8-10-16(11-9-15)21-18(23)20-13-14-6-5-7-17(12-14)22-4/h5-12H,13H2,1-4H3,(H2,20,21,23)
InChIKeyYUCHRHFTWRORBQ-UHFFFAOYSA-N
XLogP4.48
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 54.48
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-(4-cyclopentyloxyphenyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 100763171
1-(3-ethoxyphenyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 100763102
1-[(3-ethoxyphenyl)methyl]-3-(3-methoxyphenyl)thiourea
CID 100632641
1-amino-3-[(3-methoxyphenyl)methyl]thiourea
CID 58338480
1-[(3-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100627942
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)thiourea
CID 3659335
1-(3-ethoxyphenyl)-3-[(3-ethoxyphenyl)methyl]thiourea
CID 100633173
1-[(3-methoxyphenyl)methyl]-3-[2-[3-[2-[(3-methoxyphenyl)methylcarbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea
CID 27060588
1-N-(4-tert-butylphenyl)-2-N-[2-(3-methoxyphenyl)ethyl]cyclopropane-1,2-dicarboxamide
CID 109137929
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 3589166
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)thiourea
CID 976451
1-(4-methoxyphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077091

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[(3-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[(3-methoxyphenyl)methyl]thiourea (CID 3686008) is 1-(4-tert-butylphenyl)-3-[(3-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[(3-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[(3-methoxyphenyl)methyl]thiourea is COc1cccc(CNC(=S)Nc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[(3-methoxyphenyl)methyl]thiourea?
The InChIKey is YUCHRHFTWRORBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2OS/c1-19(2,3)15-8-10-16(11-9-15)21-18(23)20-13-14-6-5-7-17(12-14)22-4/h5-12H,13H2,1-4H3,(H2,20,21,23).
What are the key properties of 1-(4-tert-butylphenyl)-3-[(3-methoxyphenyl)methyl]thiourea?
1-(4-tert-butylphenyl)-3-[(3-methoxyphenyl)methyl]thiourea has a molecular weight of 328.48 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[(3-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 3686008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).