3-(oxolan-2-ylmethyl)-1,1-dipropylthiourea

C12H24N2OS — CID 19653024

IUPAC3-(oxolan-2-ylmethyl)-1,1-dipropylthiourea
SMILESCCCN(CCC)C(=S)NCC1CCCO1
InChIInChI=1S/C12H24N2OS/c1-3-7-14(8-4-2)12(16)13-10-11-6-5-9-15-11/h11H,3-10H2,1-2H3,(H,13,16)
InChIKeyBSMASTBFYBRKKD-UHFFFAOYSA-N
MW244.40 g/mol
LogP2.16
Rot. Bonds6

About 3-(oxolan-2-ylmethyl)-1,1-dipropylthiourea

3-(oxolan-2-ylmethyl)-1,1-dipropylthiourea (PubChem CID 19653024) has the molecular formula C12H24N2OS and a molecular weight of 244.40 g/mol. Its IUPAC name is 3-(oxolan-2-ylmethyl)-1,1-dipropylthiourea.

Molecular Properties

Compound Name3-(oxolan-2-ylmethyl)-1,1-dipropylthiourea
PubChem CID19653024
Molecular FormulaC12H24N2OS
Molecular Weight244.40 g/mol
Exact Mass244.16
IUPAC Name3-(oxolan-2-ylmethyl)-1,1-dipropylthiourea
SMILESCCCN(CCC)C(=S)NCC1CCCO1
InChIInChI=1S/C12H24N2OS/c1-3-7-14(8-4-2)12(16)13-10-11-6-5-9-15-11/h11H,3-10H2,1-2H3,(H,13,16)
InChIKeyBSMASTBFYBRKKD-UHFFFAOYSA-N
XLogP2.16
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-ylmethyl)-1,1-dipropylthiourea?
The IUPAC name of 3-(oxolan-2-ylmethyl)-1,1-dipropylthiourea (CID 19653024) is 3-(oxolan-2-ylmethyl)-1,1-dipropylthiourea.
What is the SMILES notation for 3-(oxolan-2-ylmethyl)-1,1-dipropylthiourea?
The canonical SMILES for 3-(oxolan-2-ylmethyl)-1,1-dipropylthiourea is CCCN(CCC)C(=S)NCC1CCCO1.
What is the InChIKey of 3-(oxolan-2-ylmethyl)-1,1-dipropylthiourea?
The InChIKey is BSMASTBFYBRKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2OS/c1-3-7-14(8-4-2)12(16)13-10-11-6-5-9-15-11/h11H,3-10H2,1-2H3,(H,13,16).
What are the key properties of 3-(oxolan-2-ylmethyl)-1,1-dipropylthiourea?
3-(oxolan-2-ylmethyl)-1,1-dipropylthiourea has a molecular weight of 244.40 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-ylmethyl)-1,1-dipropylthiourea is sourced from PubChem (CID 19653024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).