1-benzyl-3-(3-methoxypropyl)-1-(oxolan-2-ylmethyl)thiourea

C17H26N2O2S — CID 17368877

IUPAC1-benzyl-3-(3-methoxypropyl)-1-(oxolan-2-ylmethyl)thiourea
SMILESCOCCCNC(=S)N(Cc1ccccc1)CC1CCCO1
InChIInChI=1S/C17H26N2O2S/c1-20-11-6-10-18-17(22)19(14-16-9-5-12-21-16)13-15-7-3-2-4-8-15/h2-4,7-8,16H,5-6,9-14H2,1H3,(H,18,22)
InChIKeyFAOWUIULWTWGAL-UHFFFAOYSA-N
MW322.47 g/mol
LogP2.58
Rot. Bonds8

About 1-benzyl-3-(3-methoxypropyl)-1-(oxolan-2-ylmethyl)thiourea

1-benzyl-3-(3-methoxypropyl)-1-(oxolan-2-ylmethyl)thiourea (PubChem CID 17368877) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is 1-benzyl-3-(3-methoxypropyl)-1-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(3-methoxypropyl)-1-(oxolan-2-ylmethyl)thiourea
PubChem CID17368877
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name1-benzyl-3-(3-methoxypropyl)-1-(oxolan-2-ylmethyl)thiourea
SMILESCOCCCNC(=S)N(Cc1ccccc1)CC1CCCO1
InChIInChI=1S/C17H26N2O2S/c1-20-11-6-10-18-17(22)19(14-16-9-5-12-21-16)13-15-7-3-2-4-8-15/h2-4,7-8,16H,5-6,9-14H2,1H3,(H,18,22)
InChIKeyFAOWUIULWTWGAL-UHFFFAOYSA-N
XLogP2.58
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.58
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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Related Compounds

7,7-Dimethyl-1-(oxolan-2-ylmethyl)-2-phenyl-2,3,5,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 4527934
N-(tetrahydrofuran-2-ylmethyl)-3,4-dihydroisoquinoline-2(1H)-carbothioamide
CID 4767732
1-(2-Phenylethyl)-3-(tetrahydrofuran-2-ylmethyl)thiourea
CID 2918416
1,1-Dibenzyl-3-(3-methoxypropyl)thiourea
CID 3639010
1-Benzyl-3-[2-(morpholin-4-yl)ethyl]-1-propan-2-ylthiourea
CID 714755
1-(2-(2-(Benzyl(methyl)amino)ethoxy)ethyl)-3-cyclohexylthiourea
CID 10383204
5-Benzyl-1-(oxolan-2-ylmethyl)-1,3,5-triazinane-2-thione
CID 3546586
5-(2-Phenylethyl)-1-(tetrahydro-2-furanylmethyl)-1,3,5-triazinane-2-thione
CID 4352142
1-Benzyl-3-(oxolan-2-ylmethyl)urea
CID 10633458
N-(oxolan-2-ylmethylcarbamothioyl)-3-phenylprop-2-enamide
CID 4268699
3-(4-Methylphenyl)-N-[(oxolan-2-YL)methyl]pyrrolidine-1-carbothioamide
CID 4559157
(2E)-3-phenyl-N-[(tetrahydrofuran-2-ylmethyl)carbamothioyl]prop-2-enamide
CID 6053637

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-methoxypropyl)-1-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-benzyl-3-(3-methoxypropyl)-1-(oxolan-2-ylmethyl)thiourea (CID 17368877) is 1-benzyl-3-(3-methoxypropyl)-1-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(3-methoxypropyl)-1-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-benzyl-3-(3-methoxypropyl)-1-(oxolan-2-ylmethyl)thiourea is COCCCNC(=S)N(Cc1ccccc1)CC1CCCO1.
What is the InChIKey of 1-benzyl-3-(3-methoxypropyl)-1-(oxolan-2-ylmethyl)thiourea?
The InChIKey is FAOWUIULWTWGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-20-11-6-10-18-17(22)19(14-16-9-5-12-21-16)13-15-7-3-2-4-8-15/h2-4,7-8,16H,5-6,9-14H2,1H3,(H,18,22).
What are the key properties of 1-benzyl-3-(3-methoxypropyl)-1-(oxolan-2-ylmethyl)thiourea?
1-benzyl-3-(3-methoxypropyl)-1-(oxolan-2-ylmethyl)thiourea has a molecular weight of 322.47 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-methoxypropyl)-1-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 17368877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).