1-(5-chloro-2-methoxyphenyl)-3-pentan-2-ylthiourea

C13H19ClN2OS — CID 19652321

IUPAC1-(5-chloro-2-methoxyphenyl)-3-pentan-2-ylthiourea
SMILESCCCC(C)NC(=S)Nc1cc(Cl)ccc1OC
InChIInChI=1S/C13H19ClN2OS/c1-4-5-9(2)15-13(18)16-11-8-10(14)6-7-12(11)17-3/h6-9H,4-5H2,1-3H3,(H2,15,16,18)
InChIKeyGONNLZNJVGWSBY-UHFFFAOYSA-N
MW286.83 g/mol
LogP3.82
Rot. Bonds5

About 1-(5-chloro-2-methoxyphenyl)-3-pentan-2-ylthiourea

1-(5-chloro-2-methoxyphenyl)-3-pentan-2-ylthiourea (PubChem CID 19652321) has the molecular formula C13H19ClN2OS and a molecular weight of 286.83 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-pentan-2-ylthiourea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-pentan-2-ylthiourea
PubChem CID19652321
Molecular FormulaC13H19ClN2OS
Molecular Weight286.83 g/mol
Exact Mass286.09
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-pentan-2-ylthiourea
SMILESCCCC(C)NC(=S)Nc1cc(Cl)ccc1OC
InChIInChI=1S/C13H19ClN2OS/c1-4-5-9(2)15-13(18)16-11-8-10(14)6-7-12(11)17-3/h6-9H,4-5H2,1-3H3,(H2,15,16,18)
InChIKeyGONNLZNJVGWSBY-UHFFFAOYSA-N
XLogP3.82
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.83
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dichlorophenyl)-3-heptan-2-ylthiourea
CID 17283534
1-(5-chloro-2-methoxyphenyl)-3-[(4-chlorophenyl)methyl]thiourea
CID 17297940
1-(5-chloro-2-methoxyphenyl)-3-(3,5-dichlorophenyl)thiourea
CID 5197935
5-chloro-N-heptan-4-yl-2-methoxyaniline
CID 28510318
3-(5-chloro-2-methoxyanilino)-N-heptan-2-ylpropanamide
CID 56684594
N-butan-2-yl-2-(5-chloro-2-methoxyanilino)acetamide
CID 43179785
(2S)-2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-N-propylpropanamide
CID 51928333
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(5-chloro-2-methoxyphenyl)thiourea
CID 19651473
1-(5-chloro-2-methylphenyl)-3-(2-methoxy-5-methylphenyl)thiourea
CID 17283684
N-(5-chloro-2-methoxyphenyl)-2-phenylpentanamide
CID 18169494
1-(2,3-dichlorophenyl)-3-pentan-2-ylthiourea
CID 19652308
1-[(3-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea
CID 3254849

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-pentan-2-ylthiourea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-pentan-2-ylthiourea (CID 19652321) is 1-(5-chloro-2-methoxyphenyl)-3-pentan-2-ylthiourea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-pentan-2-ylthiourea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-pentan-2-ylthiourea is CCCC(C)NC(=S)Nc1cc(Cl)ccc1OC.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-pentan-2-ylthiourea?
The InChIKey is GONNLZNJVGWSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2OS/c1-4-5-9(2)15-13(18)16-11-8-10(14)6-7-12(11)17-3/h6-9H,4-5H2,1-3H3,(H2,15,16,18).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-pentan-2-ylthiourea?
1-(5-chloro-2-methoxyphenyl)-3-pentan-2-ylthiourea has a molecular weight of 286.83 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-pentan-2-ylthiourea is sourced from PubChem (CID 19652321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).