1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea

C17H23ClN2O3S — CID 170579298

IUPAC1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea
SMILESO=C(N[C@H]1CCS(=O)(=O)C1)N[C@H](c1cccc(Cl)c1)C1CCCC1
InChIInChI=1S/C17H23ClN2O3S/c18-14-7-3-6-13(10-14)16(12-4-1-2-5-12)20-17(21)19-15-8-9-24(22,23)11-15/h3,6-7,10,12,15-16H,1-2,4-5,8-9,11H2,(H2,19,20,21)/t15-,16-/m0/s1
InChIKeyAGICSIBRZSFIAV-HOTGVXAUSA-N
MW370.90 g/mol
LogP3.06
Rot. Bonds4

About 1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea

1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea (PubChem CID 170579298) has the molecular formula C17H23ClN2O3S and a molecular weight of 370.90 g/mol. Its IUPAC name is 1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea.

Molecular Properties

Compound Name1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea
PubChem CID170579298
Molecular FormulaC17H23ClN2O3S
Molecular Weight370.90 g/mol
Exact Mass370.11
IUPAC Name1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea
SMILESO=C(N[C@H]1CCS(=O)(=O)C1)N[C@H](c1cccc(Cl)c1)C1CCCC1
InChIInChI=1S/C17H23ClN2O3S/c18-14-7-3-6-13(10-14)16(12-4-1-2-5-12)20-17(21)19-15-8-9-24(22,23)11-15/h3,6-7,10,12,15-16H,1-2,4-5,8-9,11H2,(H2,19,20,21)/t15-,16-/m0/s1
InChIKeyAGICSIBRZSFIAV-HOTGVXAUSA-N
XLogP3.06
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.90
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea?
The IUPAC name of 1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea (CID 170579298) is 1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea.
What is the SMILES notation for 1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea?
The canonical SMILES for 1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea is O=C(N[C@H]1CCS(=O)(=O)C1)N[C@H](c1cccc(Cl)c1)C1CCCC1.
What is the InChIKey of 1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea?
The InChIKey is AGICSIBRZSFIAV-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H23ClN2O3S/c18-14-7-3-6-13(10-14)16(12-4-1-2-5-12)20-17(21)19-15-8-9-24(22,23)11-15/h3,6-7,10,12,15-16H,1-2,4-5,8-9,11H2,(H2,19,20,21)/t15-,16-/m0/s1.
What are the key properties of 1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea?
1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea has a molecular weight of 370.90 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea is sourced from PubChem (CID 170579298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).