3-[3-(dimethylamino)propyl]-1-[(2-methoxy-5-methylphenyl)methyl]-1-methylthiourea

C16H27N3OS — CID 9098018

IUPAC3-[3-(dimethylamino)propyl]-1-[(2-methoxy-5-methylphenyl)methyl]-1-methylthiourea
SMILESCOc1ccc(C)cc1CN(C)C(=S)NCCCN(C)C
InChIInChI=1S/C16H27N3OS/c1-13-7-8-15(20-5)14(11-13)12-19(4)16(21)17-9-6-10-18(2)3/h7-8,11H,6,9-10,12H2,1-5H3,(H,17,21)
InChIKeyHPKATLHKGYOSSK-UHFFFAOYSA-N
MW309.48 g/mol
LogP2.26
Rot. Bonds7

About 3-[3-(dimethylamino)propyl]-1-[(2-methoxy-5-methylphenyl)methyl]-1-methylthiourea

3-[3-(dimethylamino)propyl]-1-[(2-methoxy-5-methylphenyl)methyl]-1-methylthiourea (PubChem CID 9098018) has the molecular formula C16H27N3OS and a molecular weight of 309.48 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl]-1-[(2-methoxy-5-methylphenyl)methyl]-1-methylthiourea.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl]-1-[(2-methoxy-5-methylphenyl)methyl]-1-methylthiourea
PubChem CID9098018
Molecular FormulaC16H27N3OS
Molecular Weight309.48 g/mol
Exact Mass309.19
IUPAC Name3-[3-(dimethylamino)propyl]-1-[(2-methoxy-5-methylphenyl)methyl]-1-methylthiourea
SMILESCOc1ccc(C)cc1CN(C)C(=S)NCCCN(C)C
InChIInChI=1S/C16H27N3OS/c1-13-7-8-15(20-5)14(11-13)12-19(4)16(21)17-9-6-10-18(2)3/h7-8,11H,6,9-10,12H2,1-5H3,(H,17,21)
InChIKeyHPKATLHKGYOSSK-UHFFFAOYSA-N
XLogP2.26
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl]-1-[(2-methoxy-5-methylphenyl)methyl]-1-methylthiourea?
The IUPAC name of 3-[3-(dimethylamino)propyl]-1-[(2-methoxy-5-methylphenyl)methyl]-1-methylthiourea (CID 9098018) is 3-[3-(dimethylamino)propyl]-1-[(2-methoxy-5-methylphenyl)methyl]-1-methylthiourea.
What is the SMILES notation for 3-[3-(dimethylamino)propyl]-1-[(2-methoxy-5-methylphenyl)methyl]-1-methylthiourea?
The canonical SMILES for 3-[3-(dimethylamino)propyl]-1-[(2-methoxy-5-methylphenyl)methyl]-1-methylthiourea is COc1ccc(C)cc1CN(C)C(=S)NCCCN(C)C.
What is the InChIKey of 3-[3-(dimethylamino)propyl]-1-[(2-methoxy-5-methylphenyl)methyl]-1-methylthiourea?
The InChIKey is HPKATLHKGYOSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS/c1-13-7-8-15(20-5)14(11-13)12-19(4)16(21)17-9-6-10-18(2)3/h7-8,11H,6,9-10,12H2,1-5H3,(H,17,21).
What are the key properties of 3-[3-(dimethylamino)propyl]-1-[(2-methoxy-5-methylphenyl)methyl]-1-methylthiourea?
3-[3-(dimethylamino)propyl]-1-[(2-methoxy-5-methylphenyl)methyl]-1-methylthiourea has a molecular weight of 309.48 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl]-1-[(2-methoxy-5-methylphenyl)methyl]-1-methylthiourea is sourced from PubChem (CID 9098018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).