1-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]-3-phenylthiourea;hydrochloride

C18H30ClN3OS — CID 3070380

IUPAC1-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]-3-phenylthiourea;hydrochloride
SMILESCC(C)COCC(CNC(=S)Nc1ccccc1)N1CCCC1.Cl
InChIInChI=1S/C18H29N3OS.ClH/c1-15(2)13-22-14-17(21-10-6-7-11-21)12-19-18(23)20-16-8-4-3-5-9-16;/h3-5,8-9,15,17H,6-7,10-14H2,1-2H3,(H2,19,20,23);1H
InChIKeyNGAGLSDBHJYLJG-UHFFFAOYSA-N
MW371.98 g/mol
LogP3.53
Rot. Bonds8

About 1-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]-3-phenylthiourea;hydrochloride

1-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]-3-phenylthiourea;hydrochloride (PubChem CID 3070380) has the molecular formula C18H30ClN3OS and a molecular weight of 371.98 g/mol. Its IUPAC name is 1-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]-3-phenylthiourea;hydrochloride.

Molecular Properties

Compound Name1-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]-3-phenylthiourea;hydrochloride
PubChem CID3070380
Molecular FormulaC18H30ClN3OS
Molecular Weight371.98 g/mol
Exact Mass371.18
IUPAC Name1-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]-3-phenylthiourea;hydrochloride
SMILESCC(C)COCC(CNC(=S)Nc1ccccc1)N1CCCC1.Cl
InChIInChI=1S/C18H29N3OS.ClH/c1-15(2)13-22-14-17(21-10-6-7-11-21)12-19-18(23)20-16-8-4-3-5-9-16;/h3-5,8-9,15,17H,6-7,10-14H2,1-2H3,(H2,19,20,23);1H
InChIKeyNGAGLSDBHJYLJG-UHFFFAOYSA-N
XLogP3.53
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.98
LogP ≤ 53.53
H-Bond Donors ≤ 52
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-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]-3-phenylthiourea;hydrochloride?
The IUPAC name of 1-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]-3-phenylthiourea;hydrochloride (CID 3070380) is 1-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]-3-phenylthiourea;hydrochloride.
What is the SMILES notation for 1-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]-3-phenylthiourea;hydrochloride?
The canonical SMILES for 1-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]-3-phenylthiourea;hydrochloride is CC(C)COCC(CNC(=S)Nc1ccccc1)N1CCCC1.Cl.
What is the InChIKey of 1-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]-3-phenylthiourea;hydrochloride?
The InChIKey is NGAGLSDBHJYLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3OS.ClH/c1-15(2)13-22-14-17(21-10-6-7-11-21)12-19-18(23)20-16-8-4-3-5-9-16;/h3-5,8-9,15,17H,6-7,10-14H2,1-2H3,(H2,19,20,23);1H.
What are the key properties of 1-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]-3-phenylthiourea;hydrochloride?
1-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]-3-phenylthiourea;hydrochloride has a molecular weight of 371.98 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]-3-phenylthiourea;hydrochloride is sourced from PubChem (CID 3070380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).