1-(2,5-dimethylphenyl)-3-[3-(furan-2-yl)propyl]thiourea

C16H20N2OS — CID 100755959

IUPAC1-(2,5-dimethylphenyl)-3-[3-(furan-2-yl)propyl]thiourea
SMILESCc1ccc(C)c(NC(=S)NCCCc2ccco2)c1
InChIInChI=1S/C16H20N2OS/c1-12-7-8-13(2)15(11-12)18-16(20)17-9-3-5-14-6-4-10-19-14/h4,6-8,10-11H,3,5,9H2,1-2H3,(H2,17,18,20)
InChIKeyKNHROKLBAGAIGK-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.82
Rot. Bonds5

About 1-(2,5-dimethylphenyl)-3-[3-(furan-2-yl)propyl]thiourea

1-(2,5-dimethylphenyl)-3-[3-(furan-2-yl)propyl]thiourea (PubChem CID 100755959) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[3-(furan-2-yl)propyl]thiourea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-[3-(furan-2-yl)propyl]thiourea
PubChem CID100755959
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name1-(2,5-dimethylphenyl)-3-[3-(furan-2-yl)propyl]thiourea
SMILESCc1ccc(C)c(NC(=S)NCCCc2ccco2)c1
InChIInChI=1S/C16H20N2OS/c1-12-7-8-13(2)15(11-12)18-16(20)17-9-3-5-14-6-4-10-19-14/h4,6-8,10-11H,3,5,9H2,1-2H3,(H2,17,18,20)
InChIKeyKNHROKLBAGAIGK-UHFFFAOYSA-N
XLogP3.82
TPSA37.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethylphenyl)-3-[(2S)-4-(furan-2-yl)butan-2-yl]thiourea
CID 9234062
1-(2-fluorophenyl)-3-[3-(furan-2-yl)propyl]thiourea
CID 100756080
1-(2,5-dimethylphenyl)-3-[3-(4-fluorophenyl)propyl]thiourea
CID 100673518
1-(2-ethoxyphenyl)-3-[3-(furan-2-yl)propyl]thiourea
CID 100756038
N-[3-(furan-2-yl)propyl]-2,5-dimethylbenzamide
CID 100623229
1-[3-(furan-2-yl)propyl]-3-pyridin-4-ylthiourea
CID 100756414
2-(2,4-dimethylphenyl)-N-[3-(furan-2-yl)propyl]acetamide
CID 100597098
1-[3-(furan-2-ylmethoxy)propyl]-3-(2-methylphenyl)thiourea
CID 8563922
1-(2,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]thiourea
CID 17089620
N-[3-(furan-2-yl)propyl]-2-(4-methylphenyl)acetamide
CID 53283761
1-(furan-2-ylmethyl)-3-(2-methyl-5-nitrophenyl)thiourea
CID 8620231
3-(2,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]thiourea
CID 8679459

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-[3-(furan-2-yl)propyl]thiourea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-[3-(furan-2-yl)propyl]thiourea (CID 100755959) is 1-(2,5-dimethylphenyl)-3-[3-(furan-2-yl)propyl]thiourea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-[3-(furan-2-yl)propyl]thiourea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-[3-(furan-2-yl)propyl]thiourea is Cc1ccc(C)c(NC(=S)NCCCc2ccco2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-[3-(furan-2-yl)propyl]thiourea?
The InChIKey is KNHROKLBAGAIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-12-7-8-13(2)15(11-12)18-16(20)17-9-3-5-14-6-4-10-19-14/h4,6-8,10-11H,3,5,9H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-(2,5-dimethylphenyl)-3-[3-(furan-2-yl)propyl]thiourea?
1-(2,5-dimethylphenyl)-3-[3-(furan-2-yl)propyl]thiourea has a molecular weight of 288.42 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-[3-(furan-2-yl)propyl]thiourea is sourced from PubChem (CID 100755959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).