1-[3-(dimethylamino)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea

C16H27N3O3S — CID 9284109

IUPAC1-[3-(dimethylamino)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
SMILESCOc1cc(CNC(=S)NCCCN(C)C)cc(OC)c1OC
InChIInChI=1S/C16H27N3O3S/c1-19(2)8-6-7-17-16(23)18-11-12-9-13(20-3)15(22-5)14(10-12)21-4/h9-10H,6-8,11H2,1-5H3,(H2,17,18,23)
InChIKeySWLLIEOZIVFEGG-UHFFFAOYSA-N
MW341.48 g/mol
LogP1.63
Rot. Bonds9

About 1-[3-(dimethylamino)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea

1-[3-(dimethylamino)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea (PubChem CID 9284109) has the molecular formula C16H27N3O3S and a molecular weight of 341.48 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
PubChem CID9284109
Molecular FormulaC16H27N3O3S
Molecular Weight341.48 g/mol
Exact Mass341.18
IUPAC Name1-[3-(dimethylamino)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
SMILESCOc1cc(CNC(=S)NCCCN(C)C)cc(OC)c1OC
InChIInChI=1S/C16H27N3O3S/c1-19(2)8-6-7-17-16(23)18-11-12-9-13(20-3)15(22-5)14(10-12)21-4/h9-10H,6-8,11H2,1-5H3,(H2,17,18,23)
InChIKeySWLLIEOZIVFEGG-UHFFFAOYSA-N
XLogP1.63
TPSA54.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-[3-(dimethylamino)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[3-(dimethylamino)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea (CID 9284109) is 1-[3-(dimethylamino)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea is COc1cc(CNC(=S)NCCCN(C)C)cc(OC)c1OC.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The InChIKey is SWLLIEOZIVFEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3S/c1-19(2)8-6-7-17-16(23)18-11-12-9-13(20-3)15(22-5)14(10-12)21-4/h9-10H,6-8,11H2,1-5H3,(H2,17,18,23).
What are the key properties of 1-[3-(dimethylamino)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
1-[3-(dimethylamino)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea has a molecular weight of 341.48 g/mol, XLogP of 1.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea is sourced from PubChem (CID 9284109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).