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

C14H20ClN3O2S — CID 97262264

IUPAC1-[2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
SMILESO=C(NCCSCc1ccnc(Cl)c1)NC[C@H]1CCCO1
InChIInChI=1S/C14H20ClN3O2S/c15-13-8-11(3-4-16-13)10-21-7-5-17-14(19)18-9-12-2-1-6-20-12/h3-4,8,12H,1-2,5-7,9-10H2,(H2,17,18,19)/t12-/m1/s1
InChIKeyLFKLZCXRMQZXQR-GFCCVEGCSA-N
MW329.85 g/mol
LogP2.45
Rot. Bonds7

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

1-[2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethyl]-3-[[(2R)-oxolan-2-yl]methyl]urea (PubChem CID 97262264) has the molecular formula C14H20ClN3O2S and a molecular weight of 329.85 g/mol. Its IUPAC name is 1-[2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethyl]-3-[[(2R)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
PubChem CID97262264
Molecular FormulaC14H20ClN3O2S
Molecular Weight329.85 g/mol
Exact Mass329.10
IUPAC Name1-[2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
SMILESO=C(NCCSCc1ccnc(Cl)c1)NC[C@H]1CCCO1
InChIInChI=1S/C14H20ClN3O2S/c15-13-8-11(3-4-16-13)10-21-7-5-17-14(19)18-9-12-2-1-6-20-12/h3-4,8,12H,1-2,5-7,9-10H2,(H2,17,18,19)/t12-/m1/s1
InChIKeyLFKLZCXRMQZXQR-GFCCVEGCSA-N
XLogP2.45
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethyl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 97347771
1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 51957641
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 94177635
2-[(4-chlorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)ethanamine
CID 113219525
2-chloro-4-(oxolan-2-ylmethylsulfonylmethyl)pyridine
CID 122135921
1-[2-(4-bromophenyl)ethyl]-3-(oxolan-2-ylmethyl)urea
CID 108902262
1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 94026803
1-(2-benzylsulfanylethyl)-3-(morpholin-2-ylmethyl)urea;hydrochloride
CID 154908659
2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111138475
2-(4-fluorophenyl)-N-[2-[[(2S)-oxolan-2-yl]methylcarbamoylamino]ethyl]acetamide
CID 95158538
1-(5-chloro-2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 51427378
1-(3,5-dichlorophenyl)-3-(oxolan-2-ylmethyl)urea
CID 6466967

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethyl]-3-[[(2R)-oxolan-2-yl]methyl]urea?
The IUPAC name of 1-[2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethyl]-3-[[(2R)-oxolan-2-yl]methyl]urea (CID 97262264) is 1-[2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethyl]-3-[[(2R)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-[2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethyl]-3-[[(2R)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-[2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethyl]-3-[[(2R)-oxolan-2-yl]methyl]urea is O=C(NCCSCc1ccnc(Cl)c1)NC[C@H]1CCCO1.
What is the InChIKey of 1-[2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethyl]-3-[[(2R)-oxolan-2-yl]methyl]urea?
The InChIKey is LFKLZCXRMQZXQR-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20ClN3O2S/c15-13-8-11(3-4-16-13)10-21-7-5-17-14(19)18-9-12-2-1-6-20-12/h3-4,8,12H,1-2,5-7,9-10H2,(H2,17,18,19)/t12-/m1/s1.
What are the key properties of 1-[2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethyl]-3-[[(2R)-oxolan-2-yl]methyl]urea?
1-[2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethyl]-3-[[(2R)-oxolan-2-yl]methyl]urea has a molecular weight of 329.85 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chloro-4-pyridinyl)methylsulfanyl]ethyl]-3-[[(2R)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 97262264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).