1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethylsulfanyl]-3-methylurea

C10H14ClN3OS2 — CID 88794175

IUPAC1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethylsulfanyl]-3-methylurea
SMILESCNC(=O)NSCCSCc1ncccc1Cl
InChIInChI=1S/C10H14ClN3OS2/c1-12-10(15)14-17-6-5-16-7-9-8(11)3-2-4-13-9/h2-4H,5-7H2,1H3,(H2,12,14,15)
InChIKeyNEXKBMSFHVOJTI-UHFFFAOYSA-N
MW291.83 g/mol
LogP2.55
Rot. Bonds6

About 1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethylsulfanyl]-3-methylurea

1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethylsulfanyl]-3-methylurea (PubChem CID 88794175) has the molecular formula C10H14ClN3OS2 and a molecular weight of 291.83 g/mol. Its IUPAC name is 1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethylsulfanyl]-3-methylurea.

Molecular Properties

Compound Name1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethylsulfanyl]-3-methylurea
PubChem CID88794175
Molecular FormulaC10H14ClN3OS2
Molecular Weight291.83 g/mol
Exact Mass291.03
IUPAC Name1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethylsulfanyl]-3-methylurea
SMILESCNC(=O)NSCCSCc1ncccc1Cl
InChIInChI=1S/C10H14ClN3OS2/c1-12-10(15)14-17-6-5-16-7-9-8(11)3-2-4-13-9/h2-4H,5-7H2,1H3,(H2,12,14,15)
InChIKeyNEXKBMSFHVOJTI-UHFFFAOYSA-N
XLogP2.55
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethylsulfanyl]-3-methylurea?
The IUPAC name of 1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethylsulfanyl]-3-methylurea (CID 88794175) is 1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethylsulfanyl]-3-methylurea.
What is the SMILES notation for 1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethylsulfanyl]-3-methylurea?
The canonical SMILES for 1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethylsulfanyl]-3-methylurea is CNC(=O)NSCCSCc1ncccc1Cl.
What is the InChIKey of 1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethylsulfanyl]-3-methylurea?
The InChIKey is NEXKBMSFHVOJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3OS2/c1-12-10(15)14-17-6-5-16-7-9-8(11)3-2-4-13-9/h2-4H,5-7H2,1H3,(H2,12,14,15).
What are the key properties of 1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethylsulfanyl]-3-methylurea?
1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethylsulfanyl]-3-methylurea has a molecular weight of 291.83 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethylsulfanyl]-3-methylurea is sourced from PubChem (CID 88794175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).