1-(3,4-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea

C14H20N2OS — CID 3871799

IUPAC1-(3,4-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1ccc(NC(=S)NCC2CCCO2)cc1C
InChIInChI=1S/C14H20N2OS/c1-10-5-6-12(8-11(10)2)16-14(18)15-9-13-4-3-7-17-13/h5-6,8,13H,3-4,7,9H2,1-2H3,(H2,15,16,18)
InChIKeyFKZKVUKCZQXVJP-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.77
Rot. Bonds3

About 1-(3,4-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea

1-(3,4-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 3871799) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea
PubChem CID3871799
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name1-(3,4-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1ccc(NC(=S)NCC2CCCO2)cc1C
InChIInChI=1S/C14H20N2OS/c1-10-5-6-12(8-11(10)2)16-14(18)15-9-13-4-3-7-17-13/h5-6,8,13H,3-4,7,9H2,1-2H3,(H2,15,16,18)
InChIKeyFKZKVUKCZQXVJP-UHFFFAOYSA-N
XLogP2.77
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea (CID 3871799) is 1-(3,4-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea is Cc1ccc(NC(=S)NCC2CCCO2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is FKZKVUKCZQXVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-10-5-6-12(8-11(10)2)16-14(18)15-9-13-4-3-7-17-13/h5-6,8,13H,3-4,7,9H2,1-2H3,(H2,15,16,18).
What are the key properties of 1-(3,4-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea?
1-(3,4-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 264.39 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 3871799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).