1-(3,5-dimethoxyphenyl)-3-(3-propan-2-ylphenyl)thiourea

C18H22N2O2S — CID 53488693

IUPAC1-(3,5-dimethoxyphenyl)-3-(3-propan-2-ylphenyl)thiourea
SMILESCOc1cc(NC(=S)Nc2cccc(C(C)C)c2)cc(OC)c1
InChIInChI=1S/C18H22N2O2S/c1-12(2)13-6-5-7-14(8-13)19-18(23)20-15-9-16(21-3)11-17(10-15)22-4/h5-12H,1-4H3,(H2,19,20,23)
InChIKeyGYWDEULSCDNMPF-UHFFFAOYSA-N
MW330.45 g/mol
LogP4.64
Rot. Bonds5

About 1-(3,5-dimethoxyphenyl)-3-(3-propan-2-ylphenyl)thiourea

1-(3,5-dimethoxyphenyl)-3-(3-propan-2-ylphenyl)thiourea (PubChem CID 53488693) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-(3-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-(3-propan-2-ylphenyl)thiourea
PubChem CID53488693
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name1-(3,5-dimethoxyphenyl)-3-(3-propan-2-ylphenyl)thiourea
SMILESCOc1cc(NC(=S)Nc2cccc(C(C)C)c2)cc(OC)c1
InChIInChI=1S/C18H22N2O2S/c1-12(2)13-6-5-7-14(8-13)19-18(23)20-15-9-16(21-3)11-17(10-15)22-4/h5-12H,1-4H3,(H2,19,20,23)
InChIKeyGYWDEULSCDNMPF-UHFFFAOYSA-N
XLogP4.64
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethoxy-N-(3-propan-2-ylphenyl)benzamide
CID 24636290
1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-propan-2-ylphenyl)thiourea
CID 53365187
1-(3-methoxyphenyl)-3-[(1R)-1-phenylethyl]thiourea
CID 8619758
1-(3,4-dichlorophenyl)-3-(3,5-dimethoxyphenyl)thiourea
CID 5078814
1-(2-methylphenyl)-3-(3-propan-2-ylphenyl)thiourea
CID 53488678
3-[(3-propan-2-ylphenyl)carbamothioylamino]benzamide
CID 53365173
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)thiourea
CID 976451
1-(2-fluorophenyl)-3-(3-propan-2-ylphenyl)thiourea
CID 53365175
N-(3,5-dimethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316505
1-(3,5-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea
CID 17284844
1-(3,5-dimethoxyphenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]thiourea
CID 799360
1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylphenyl)thiourea
CID 53365169

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-(3-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-(3-propan-2-ylphenyl)thiourea (CID 53488693) is 1-(3,5-dimethoxyphenyl)-3-(3-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-(3-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-(3-propan-2-ylphenyl)thiourea is COc1cc(NC(=S)Nc2cccc(C(C)C)c2)cc(OC)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-(3-propan-2-ylphenyl)thiourea?
The InChIKey is GYWDEULSCDNMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-12(2)13-6-5-7-14(8-13)19-18(23)20-15-9-16(21-3)11-17(10-15)22-4/h5-12H,1-4H3,(H2,19,20,23).
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-(3-propan-2-ylphenyl)thiourea?
1-(3,5-dimethoxyphenyl)-3-(3-propan-2-ylphenyl)thiourea has a molecular weight of 330.45 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-(3-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 53488693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).