1,3-bis(oxolan-2-ylmethyl)thiourea

C11H20N2O2S — CID 19653607

IUPAC1,3-bis(oxolan-2-ylmethyl)thiourea
SMILESS=C(NCC1CCCO1)NCC1CCCO1
InChIInChI=1S/C11H20N2O2S/c16-11(12-7-9-3-1-5-14-9)13-8-10-4-2-6-15-10/h9-10H,1-8H2,(H2,12,13,16)
InChIKeyJPJSDZGQOUMOHJ-UHFFFAOYSA-N
MW244.36 g/mol
LogP0.81
Rot. Bonds4

About 1,3-bis(oxolan-2-ylmethyl)thiourea

1,3-bis(oxolan-2-ylmethyl)thiourea (PubChem CID 19653607) has the molecular formula C11H20N2O2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 1,3-bis(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1,3-bis(oxolan-2-ylmethyl)thiourea
PubChem CID19653607
Molecular FormulaC11H20N2O2S
Molecular Weight244.36 g/mol
Exact Mass244.12
IUPAC Name1,3-bis(oxolan-2-ylmethyl)thiourea
SMILESS=C(NCC1CCCO1)NCC1CCCO1
InChIInChI=1S/C11H20N2O2S/c16-11(12-7-9-3-1-5-14-9)13-8-10-4-2-6-15-10/h9-10H,1-8H2,(H2,12,13,16)
InChIKeyJPJSDZGQOUMOHJ-UHFFFAOYSA-N
XLogP0.81
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[(2S)-oxolan-2-yl]methyl]-3-[3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]propyl]thiourea
CID 8669320
1-(oxan-2-ylmethyl)-3-propylthiourea
CID 115593169
1-dodecyl-3-(oxolan-2-ylmethyl)thiourea
CID 19651400
1-[3-(dimethylamino)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 27450952
1-(oxolan-2-ylmethyl)-3-(2-piperidin-1-ylethyl)thiourea
CID 2970552
N-(oxolan-2-ylmethylcarbamothioyl)cyclohexanecarboxamide
CID 2908132
1-butyl-3-(oxan-2-ylmethyl)thiourea
CID 115593173
2-methyl-N-(oxolan-2-ylmethylcarbamothioyl)propanamide
CID 19176066
methyl N-(oxolan-2-ylmethylcarbamothioylamino)carbamate
CID 17373236
1-(oxolan-2-ylmethyl)-3-(thiophen-2-ylmethyl)thiourea
CID 2956318
1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 972556
1-[[(2S)-oxolan-2-yl]methyl]-3-(thiophen-2-ylmethyl)thiourea
CID 970924

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1,3-bis(oxolan-2-ylmethyl)thiourea (CID 19653607) is 1,3-bis(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1,3-bis(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1,3-bis(oxolan-2-ylmethyl)thiourea is S=C(NCC1CCCO1)NCC1CCCO1.
What is the InChIKey of 1,3-bis(oxolan-2-ylmethyl)thiourea?
The InChIKey is JPJSDZGQOUMOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2S/c16-11(12-7-9-3-1-5-14-9)13-8-10-4-2-6-15-10/h9-10H,1-8H2,(H2,12,13,16).
What are the key properties of 1,3-bis(oxolan-2-ylmethyl)thiourea?
1,3-bis(oxolan-2-ylmethyl)thiourea has a molecular weight of 244.36 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 19653607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).