1-(5-chloro-2-pyridinyl)-3-(2-methoxyethyl)thiourea

C9H12ClN3OS — CID 19686299

IUPAC1-(5-chloro-2-pyridinyl)-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)Nc1ccc(Cl)cn1
InChIInChI=1S/C9H12ClN3OS/c1-14-5-4-11-9(15)13-8-3-2-7(10)6-12-8/h2-3,6H,4-5H2,1H3,(H2,11,12,13,15)
InChIKeyCQKDAZIFXUQANI-UHFFFAOYSA-N
MW245.73 g/mol
LogP1.67
Rot. Bonds4

About 1-(5-chloro-2-pyridinyl)-3-(2-methoxyethyl)thiourea

1-(5-chloro-2-pyridinyl)-3-(2-methoxyethyl)thiourea (PubChem CID 19686299) has the molecular formula C9H12ClN3OS and a molecular weight of 245.73 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-3-(2-methoxyethyl)thiourea
PubChem CID19686299
Molecular FormulaC9H12ClN3OS
Molecular Weight245.73 g/mol
Exact Mass245.04
IUPAC Name1-(5-chloro-2-pyridinyl)-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)Nc1ccc(Cl)cn1
InChIInChI=1S/C9H12ClN3OS/c1-14-5-4-11-9(15)13-8-3-2-7(10)6-12-8/h2-3,6H,4-5H2,1H3,(H2,11,12,13,15)
InChIKeyCQKDAZIFXUQANI-UHFFFAOYSA-N
XLogP1.67
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea
CID 8669388
N-[(5-chloro-2-pyridinyl)carbamothioyl]acetamide
CID 6457327
1-(2,6-dichlorophenyl)-3-(2-methoxyethyl)thiourea
CID 8657463
1-(5-chloro-2-hydroxyphenyl)-3-(2-methoxyethyl)thiourea
CID 124749200
1-(5-chloro-2-pyridinyl)-3-[(4-methylsulfanylphenyl)methyl]thiourea
CID 24741035
1-(3,5-dichlorophenyl)-3-(2-methoxyethyl)thiourea
CID 8658308
O-ethyl N-(5-chloro-2-pyridinyl)carbamothioate
CID 110182254
1-(5-chloro-2-methylphenyl)-3-(5-chloro-2-pyridinyl)thiourea
CID 19686283
1-(5-chloro-2-pyridinyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]thiourea
CID 3002937
2-chloro-N-[(5-chloro-2-pyridinyl)carbamothioyl]benzamide
CID 881777
N-[(5-chloro-2-pyridinyl)carbamothioyl]-2-(4-methylphenoxy)acetamide
CID 880444
O-(1-hydroxy-2-methylpropan-2-yl) N-(5-chloro-2-pyridinyl)carbamothioate
CID 88772913

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-3-(2-methoxyethyl)thiourea (CID 19686299) is 1-(5-chloro-2-pyridinyl)-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-3-(2-methoxyethyl)thiourea is COCCNC(=S)Nc1ccc(Cl)cn1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-3-(2-methoxyethyl)thiourea?
The InChIKey is CQKDAZIFXUQANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3OS/c1-14-5-4-11-9(15)13-8-3-2-7(10)6-12-8/h2-3,6H,4-5H2,1H3,(H2,11,12,13,15).
What are the key properties of 1-(5-chloro-2-pyridinyl)-3-(2-methoxyethyl)thiourea?
1-(5-chloro-2-pyridinyl)-3-(2-methoxyethyl)thiourea has a molecular weight of 245.73 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridinyl)-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 19686299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).