1-[2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethyl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea

C13H18ClN3O3S2 — CID 97347771

IUPAC1-[2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethyl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea
SMILESO=C(NCCSCc1ccnc(Cl)c1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H18ClN3O3S2/c14-12-7-10(1-3-15-12)8-21-5-4-16-13(18)17-11-2-6-22(19,20)9-11/h1,3,7,11H,2,4-6,8-9H2,(H2,16,17,18)/t11-/m1/s1
InChIKeyGAWQBLJMHHXEAT-LLVKDONJSA-N
MW363.89 g/mol
LogP1.45
Rot. Bonds6

About 1-[2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethyl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea

1-[2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethyl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea (PubChem CID 97347771) has the molecular formula C13H18ClN3O3S2 and a molecular weight of 363.89 g/mol. Its IUPAC name is 1-[2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethyl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea.

Molecular Properties

Compound Name1-[2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethyl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea
PubChem CID97347771
Molecular FormulaC13H18ClN3O3S2
Molecular Weight363.89 g/mol
Exact Mass363.05
IUPAC Name1-[2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethyl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea
SMILESO=C(NCCSCc1ccnc(Cl)c1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H18ClN3O3S2/c14-12-7-10(1-3-15-12)8-21-5-4-16-13(18)17-11-2-6-22(19,20)9-11/h1,3,7,11H,2,4-6,8-9H2,(H2,16,17,18)/t11-/m1/s1
InChIKeyGAWQBLJMHHXEAT-LLVKDONJSA-N
XLogP1.45
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.89
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 97262264
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CID 47133469
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1-[(3R)-1,1-dioxothiolan-3-yl]-3-[2-(3-hydroxyphenyl)ethyl]urea
CID 95310508
1-(1,1-dioxothiolan-3-yl)-3-[3-(pyridin-2-ylamino)propyl]urea
CID 131962718
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(3-fluorophenyl)ethyl]urea
CID 94017685
1-[(4-chloro-3-methylphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea
CID 75521780
1-(1,1-dioxothiolan-3-yl)-3-(3,3-diphenylpropyl)urea
CID 47016194
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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethyl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea?
The IUPAC name of 1-[2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethyl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea (CID 97347771) is 1-[2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethyl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea.
What is the SMILES notation for 1-[2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethyl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea?
The canonical SMILES for 1-[2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethyl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea is O=C(NCCSCc1ccnc(Cl)c1)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethyl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea?
The InChIKey is GAWQBLJMHHXEAT-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18ClN3O3S2/c14-12-7-10(1-3-15-12)8-21-5-4-16-13(18)17-11-2-6-22(19,20)9-11/h1,3,7,11H,2,4-6,8-9H2,(H2,16,17,18)/t11-/m1/s1.
What are the key properties of 1-[2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethyl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea?
1-[2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethyl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea has a molecular weight of 363.89 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethyl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea is sourced from PubChem (CID 97347771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).