1-(5-chloro-2-methoxyphenyl)-3-[(5-methylfuran-2-yl)methyl]thiourea

C14H15ClN2O2S — CID 3793426

IUPAC1-(5-chloro-2-methoxyphenyl)-3-[(5-methylfuran-2-yl)methyl]thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)NCc1ccc(C)o1
InChIInChI=1S/C14H15ClN2O2S/c1-9-3-5-11(19-9)8-16-14(20)17-12-7-10(15)4-6-13(12)18-2/h3-7H,8H2,1-2H3,(H2,16,17,20)
InChIKeyADWONTMCAACFLR-UHFFFAOYSA-N
MW310.81 g/mol
LogP3.74
Rot. Bonds4

About 1-(5-chloro-2-methoxyphenyl)-3-[(5-methylfuran-2-yl)methyl]thiourea

1-(5-chloro-2-methoxyphenyl)-3-[(5-methylfuran-2-yl)methyl]thiourea (PubChem CID 3793426) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-[(5-methylfuran-2-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-[(5-methylfuran-2-yl)methyl]thiourea
PubChem CID3793426
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-[(5-methylfuran-2-yl)methyl]thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)NCc1ccc(C)o1
InChIInChI=1S/C14H15ClN2O2S/c1-9-3-5-11(19-9)8-16-14(20)17-12-7-10(15)4-6-13(12)18-2/h3-7H,8H2,1-2H3,(H2,16,17,20)
InChIKeyADWONTMCAACFLR-UHFFFAOYSA-N
XLogP3.74
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 53.74
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

1-(4-chloro-2,5-dimethoxyphenyl)-3-[(5-methylfuran-2-yl)methyl]thiourea
CID 3866456
1-(5-chloro-2-methoxyphenyl)-3-[(4-chlorophenyl)methyl]thiourea
CID 17297940
1-[(3-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea
CID 3254849
1-[(2-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea
CID 3687163
N-[(5-chloro-2-methoxyphenyl)methyl]-1-(5-methylfuran-2-yl)methanamine
CID 55071098
1-(5-chloro-2-methoxyphenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 46924090
1-(5-chloro-2-methoxyphenyl)-3-(3,5-dichlorophenyl)thiourea
CID 5197935
1-(5-chloro-2-methylphenyl)-3-(2-methoxy-5-methylphenyl)thiourea
CID 17283684
4-chloro-2-N-[(5-methylfuran-2-yl)methyl]benzene-1,2-diamine
CID 115468900
5-chloro-2-fluoro-N-[(5-methylfuran-2-yl)methyl]aniline
CID 43438391
5-chloro-N-[(5-methylfuran-2-yl)methyl]-2-propoxyaniline
CID 54864869
N-[(5-chloro-2-methoxyphenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3511927

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[(5-methylfuran-2-yl)methyl]thiourea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[(5-methylfuran-2-yl)methyl]thiourea (CID 3793426) is 1-(5-chloro-2-methoxyphenyl)-3-[(5-methylfuran-2-yl)methyl]thiourea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-[(5-methylfuran-2-yl)methyl]thiourea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-[(5-methylfuran-2-yl)methyl]thiourea is COc1ccc(Cl)cc1NC(=S)NCc1ccc(C)o1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-[(5-methylfuran-2-yl)methyl]thiourea?
The InChIKey is ADWONTMCAACFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c1-9-3-5-11(19-9)8-16-14(20)17-12-7-10(15)4-6-13(12)18-2/h3-7H,8H2,1-2H3,(H2,16,17,20).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-[(5-methylfuran-2-yl)methyl]thiourea?
1-(5-chloro-2-methoxyphenyl)-3-[(5-methylfuran-2-yl)methyl]thiourea has a molecular weight of 310.81 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-[(5-methylfuran-2-yl)methyl]thiourea is sourced from PubChem (CID 3793426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).