1-methyl-3-[5-(pyrrolidine-1-carbonyl)-2-pyrrolidin-1-ylphenyl]thiourea

C17H24N4OS — CID 1294222

IUPAC1-methyl-3-[5-(pyrrolidine-1-carbonyl)-2-pyrrolidin-1-ylphenyl]thiourea
SMILESCNC(=S)Nc1cc(C(=O)N2CCCC2)ccc1N1CCCC1
InChIInChI=1S/C17H24N4OS/c1-18-17(23)19-14-12-13(16(22)21-10-4-5-11-21)6-7-15(14)20-8-2-3-9-20/h6-7,12H,2-5,8-11H2,1H3,(H2,18,19,23)
InChIKeyYWINCWHCIKURJK-UHFFFAOYSA-N
MW332.47 g/mol
LogP2.44
Rot. Bonds3

About 1-methyl-3-[5-(pyrrolidine-1-carbonyl)-2-pyrrolidin-1-ylphenyl]thiourea

1-methyl-3-[5-(pyrrolidine-1-carbonyl)-2-pyrrolidin-1-ylphenyl]thiourea (PubChem CID 1294222) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-methyl-3-[5-(pyrrolidine-1-carbonyl)-2-pyrrolidin-1-ylphenyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[5-(pyrrolidine-1-carbonyl)-2-pyrrolidin-1-ylphenyl]thiourea
PubChem CID1294222
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name1-methyl-3-[5-(pyrrolidine-1-carbonyl)-2-pyrrolidin-1-ylphenyl]thiourea
SMILESCNC(=S)Nc1cc(C(=O)N2CCCC2)ccc1N1CCCC1
InChIInChI=1S/C17H24N4OS/c1-18-17(23)19-14-12-13(16(22)21-10-4-5-11-21)6-7-15(14)20-8-2-3-9-20/h6-7,12H,2-5,8-11H2,1H3,(H2,18,19,23)
InChIKeyYWINCWHCIKURJK-UHFFFAOYSA-N
XLogP2.44
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.44
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-methyl-3-[5-(pyrrolidine-1-carbonyl)-2-pyrrolidin-1-ylphenyl]thiourea?
The IUPAC name of 1-methyl-3-[5-(pyrrolidine-1-carbonyl)-2-pyrrolidin-1-ylphenyl]thiourea (CID 1294222) is 1-methyl-3-[5-(pyrrolidine-1-carbonyl)-2-pyrrolidin-1-ylphenyl]thiourea.
What is the SMILES notation for 1-methyl-3-[5-(pyrrolidine-1-carbonyl)-2-pyrrolidin-1-ylphenyl]thiourea?
The canonical SMILES for 1-methyl-3-[5-(pyrrolidine-1-carbonyl)-2-pyrrolidin-1-ylphenyl]thiourea is CNC(=S)Nc1cc(C(=O)N2CCCC2)ccc1N1CCCC1.
What is the InChIKey of 1-methyl-3-[5-(pyrrolidine-1-carbonyl)-2-pyrrolidin-1-ylphenyl]thiourea?
The InChIKey is YWINCWHCIKURJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-18-17(23)19-14-12-13(16(22)21-10-4-5-11-21)6-7-15(14)20-8-2-3-9-20/h6-7,12H,2-5,8-11H2,1H3,(H2,18,19,23).
What are the key properties of 1-methyl-3-[5-(pyrrolidine-1-carbonyl)-2-pyrrolidin-1-ylphenyl]thiourea?
1-methyl-3-[5-(pyrrolidine-1-carbonyl)-2-pyrrolidin-1-ylphenyl]thiourea has a molecular weight of 332.47 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[5-(pyrrolidine-1-carbonyl)-2-pyrrolidin-1-ylphenyl]thiourea is sourced from PubChem (CID 1294222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).