1-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-3-(3-methylsulfanylphenyl)urea

C16H25N3O2S — CID 72903417

IUPAC1-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-3-(3-methylsulfanylphenyl)urea
SMILESCO[C@H]1CN(C(C)C)C[C@@H]1NC(=O)Nc1cccc(SC)c1
InChIInChI=1S/C16H25N3O2S/c1-11(2)19-9-14(15(10-19)21-3)18-16(20)17-12-6-5-7-13(8-12)22-4/h5-8,11,14-15H,9-10H2,1-4H3,(H2,17,18,20)/t14-,15-/m0/s1
InChIKeyIRFRRVGWBVFYNG-GJZGRUSLSA-N
MW323.46 g/mol
LogP2.64
Rot. Bonds5

About 1-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-3-(3-methylsulfanylphenyl)urea

1-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-3-(3-methylsulfanylphenyl)urea (PubChem CID 72903417) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is 1-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-3-(3-methylsulfanylphenyl)urea
PubChem CID72903417
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name1-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-3-(3-methylsulfanylphenyl)urea
SMILESCO[C@H]1CN(C(C)C)C[C@@H]1NC(=O)Nc1cccc(SC)c1
InChIInChI=1S/C16H25N3O2S/c1-11(2)19-9-14(15(10-19)21-3)18-16(20)17-12-6-5-7-13(8-12)22-4/h5-8,11,14-15H,9-10H2,1-4H3,(H2,17,18,20)/t14-,15-/m0/s1
InChIKeyIRFRRVGWBVFYNG-GJZGRUSLSA-N
XLogP2.64
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-3-(3-methylsulfanylphenyl)urea?
The IUPAC name of 1-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-3-(3-methylsulfanylphenyl)urea (CID 72903417) is 1-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-3-(3-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-3-(3-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-3-(3-methylsulfanylphenyl)urea is CO[C@H]1CN(C(C)C)C[C@@H]1NC(=O)Nc1cccc(SC)c1.
What is the InChIKey of 1-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-3-(3-methylsulfanylphenyl)urea?
The InChIKey is IRFRRVGWBVFYNG-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-11(2)19-9-14(15(10-19)21-3)18-16(20)17-12-6-5-7-13(8-12)22-4/h5-8,11,14-15H,9-10H2,1-4H3,(H2,17,18,20)/t14-,15-/m0/s1.
What are the key properties of 1-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-3-(3-methylsulfanylphenyl)urea?
1-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-3-(3-methylsulfanylphenyl)urea has a molecular weight of 323.46 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 72903417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).