1,1-dibenzyl-3-(3-methoxypropyl)thiourea

C19H24N2OS — CID 3639010

IUPAC1,1-dibenzyl-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C19H24N2OS/c1-22-14-8-13-20-19(23)21(15-17-9-4-2-5-10-17)16-18-11-6-3-7-12-18/h2-7,9-12H,8,13-16H2,1H3,(H,20,23)
InChIKeyCITVXSWWYXTXKD-UHFFFAOYSA-N
MW328.48 g/mol
LogP3.60
Rot. Bonds8

About 1,1-dibenzyl-3-(3-methoxypropyl)thiourea

1,1-dibenzyl-3-(3-methoxypropyl)thiourea (PubChem CID 3639010) has the molecular formula C19H24N2OS and a molecular weight of 328.48 g/mol. Its IUPAC name is 1,1-dibenzyl-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1,1-dibenzyl-3-(3-methoxypropyl)thiourea
PubChem CID3639010
Molecular FormulaC19H24N2OS
Molecular Weight328.48 g/mol
Exact Mass328.16
IUPAC Name1,1-dibenzyl-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C19H24N2OS/c1-22-14-8-13-20-19(23)21(15-17-9-4-2-5-10-17)16-18-11-6-3-7-12-18/h2-7,9-12H,8,13-16H2,1H3,(H,20,23)
InChIKeyCITVXSWWYXTXKD-UHFFFAOYSA-N
XLogP3.60
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 53.60
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1,1-dibenzyl-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1,1-dibenzyl-3-(3-methoxypropyl)thiourea (CID 3639010) is 1,1-dibenzyl-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1,1-dibenzyl-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1,1-dibenzyl-3-(3-methoxypropyl)thiourea is COCCCNC(=S)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 1,1-dibenzyl-3-(3-methoxypropyl)thiourea?
The InChIKey is CITVXSWWYXTXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2OS/c1-22-14-8-13-20-19(23)21(15-17-9-4-2-5-10-17)16-18-11-6-3-7-12-18/h2-7,9-12H,8,13-16H2,1H3,(H,20,23).
What are the key properties of 1,1-dibenzyl-3-(3-methoxypropyl)thiourea?
1,1-dibenzyl-3-(3-methoxypropyl)thiourea has a molecular weight of 328.48 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibenzyl-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 3639010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).