1-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-1-(oxolan-2-ylmethyl)thiourea

C16H31N3OS — CID 4123935

IUPAC1-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-1-(oxolan-2-ylmethyl)thiourea
SMILESCC(C)CNC(=S)N(CC1CCCO1)C1CCN(C)CC1
InChIInChI=1S/C16H31N3OS/c1-13(2)11-17-16(21)19(12-15-5-4-10-20-15)14-6-8-18(3)9-7-14/h13-15H,4-12H2,1-3H3,(H,17,21)
InChIKeyRZBOFYRFTYPJQS-UHFFFAOYSA-N
MW313.51 g/mol
LogP2.09
Rot. Bonds5

About 1-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-1-(oxolan-2-ylmethyl)thiourea

1-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-1-(oxolan-2-ylmethyl)thiourea (PubChem CID 4123935) has the molecular formula C16H31N3OS and a molecular weight of 313.51 g/mol. Its IUPAC name is 1-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-1-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-1-(oxolan-2-ylmethyl)thiourea
PubChem CID4123935
Molecular FormulaC16H31N3OS
Molecular Weight313.51 g/mol
Exact Mass313.22
IUPAC Name1-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-1-(oxolan-2-ylmethyl)thiourea
SMILESCC(C)CNC(=S)N(CC1CCCO1)C1CCN(C)CC1
InChIInChI=1S/C16H31N3OS/c1-13(2)11-17-16(21)19(12-15-5-4-10-20-15)14-6-8-18(3)9-7-14/h13-15H,4-12H2,1-3H3,(H,17,21)
InChIKeyRZBOFYRFTYPJQS-UHFFFAOYSA-N
XLogP2.09
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-1-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-1-(oxolan-2-ylmethyl)thiourea (CID 4123935) is 1-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-1-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-1-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-1-(oxolan-2-ylmethyl)thiourea is CC(C)CNC(=S)N(CC1CCCO1)C1CCN(C)CC1.
What is the InChIKey of 1-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-1-(oxolan-2-ylmethyl)thiourea?
The InChIKey is RZBOFYRFTYPJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3OS/c1-13(2)11-17-16(21)19(12-15-5-4-10-20-15)14-6-8-18(3)9-7-14/h13-15H,4-12H2,1-3H3,(H,17,21).
What are the key properties of 1-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-1-(oxolan-2-ylmethyl)thiourea?
1-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-1-(oxolan-2-ylmethyl)thiourea has a molecular weight of 313.51 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-1-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 4123935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).