1-(2-chloro-6-methylphenyl)-3-(furan-2-ylmethyl)thiourea

C13H13ClN2OS — CID 3275137

IUPAC1-(2-chloro-6-methylphenyl)-3-(furan-2-ylmethyl)thiourea
SMILESCc1cccc(Cl)c1NC(=S)NCc1ccco1
InChIInChI=1S/C13H13ClN2OS/c1-9-4-2-6-11(14)12(9)16-13(18)15-8-10-5-3-7-17-10/h2-7H,8H2,1H3,(H2,15,16,18)
InChIKeyOFERYRCHLLKXLL-UHFFFAOYSA-N
MW280.78 g/mol
LogP3.73
Rot. Bonds3

About 1-(2-chloro-6-methylphenyl)-3-(furan-2-ylmethyl)thiourea

1-(2-chloro-6-methylphenyl)-3-(furan-2-ylmethyl)thiourea (PubChem CID 3275137) has the molecular formula C13H13ClN2OS and a molecular weight of 280.78 g/mol. Its IUPAC name is 1-(2-chloro-6-methylphenyl)-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(2-chloro-6-methylphenyl)-3-(furan-2-ylmethyl)thiourea
PubChem CID3275137
Molecular FormulaC13H13ClN2OS
Molecular Weight280.78 g/mol
Exact Mass280.04
IUPAC Name1-(2-chloro-6-methylphenyl)-3-(furan-2-ylmethyl)thiourea
SMILESCc1cccc(Cl)c1NC(=S)NCc1ccco1
InChIInChI=1S/C13H13ClN2OS/c1-9-4-2-6-11(14)12(9)16-13(18)15-8-10-5-3-7-17-10/h2-7H,8H2,1H3,(H2,15,16,18)
InChIKeyOFERYRCHLLKXLL-UHFFFAOYSA-N
XLogP3.73
TPSA37.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 53.73
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-(2-chloro-4,6-dimethylphenyl)-3-(furan-2-ylmethyl)thiourea
CID 3857332
1-(3-chloro-2-methylphenyl)-3-(furan-2-ylmethyl)thiourea
CID 2826690
1-(furan-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea;thiourea
CID 163670813
3-(2-chloro-6-methylphenyl)-1-(furan-2-ylmethyl)-1-methylurea
CID 74227068
N-(2,6-dichlorophenyl)-N'-(furan-2-ylmethyl)-2,2-dimethylpropanediamide
CID 108961477
1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea
CID 19342457
1-N'-(2,6-dichlorophenyl)-1-N-(furan-2-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108974715
1-(furan-2-ylmethyl)-3-(4-methylsulfanylphenyl)thiourea
CID 8564804
1-(3,4-dimethylphenyl)-3-(furan-2-ylmethylcarbamothioylamino)thiourea
CID 8618168
1-(furan-2-ylmethyl)-3-[(Z)-(2-methylphenyl)methylideneamino]thiourea
CID 7808774
1-(furan-2-ylmethyl)-3-(4-piperidin-1-ylphenyl)thiourea
CID 8626316
1-(furan-2-ylmethyl)-3-(2-methyl-5-nitrophenyl)thiourea
CID 8620231

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-methylphenyl)-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-(2-chloro-6-methylphenyl)-3-(furan-2-ylmethyl)thiourea (CID 3275137) is 1-(2-chloro-6-methylphenyl)-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(2-chloro-6-methylphenyl)-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-(2-chloro-6-methylphenyl)-3-(furan-2-ylmethyl)thiourea is Cc1cccc(Cl)c1NC(=S)NCc1ccco1.
What is the InChIKey of 1-(2-chloro-6-methylphenyl)-3-(furan-2-ylmethyl)thiourea?
The InChIKey is OFERYRCHLLKXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2OS/c1-9-4-2-6-11(14)12(9)16-13(18)15-8-10-5-3-7-17-10/h2-7H,8H2,1H3,(H2,15,16,18).
What are the key properties of 1-(2-chloro-6-methylphenyl)-3-(furan-2-ylmethyl)thiourea?
1-(2-chloro-6-methylphenyl)-3-(furan-2-ylmethyl)thiourea has a molecular weight of 280.78 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-methylphenyl)-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 3275137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).