1-(5-chloro-2-methoxyphenyl)-3-propylthiourea

C11H15ClN2OS — CID 17279011

IUPAC1-(5-chloro-2-methoxyphenyl)-3-propylthiourea
SMILESCCCNC(=S)Nc1cc(Cl)ccc1OC
InChIInChI=1S/C11H15ClN2OS/c1-3-6-13-11(16)14-9-7-8(12)4-5-10(9)15-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,16)
InChIKeyDHUJDYVJSNGYJM-UHFFFAOYSA-N
MW258.77 g/mol
LogP3.05
Rot. Bonds4

About 1-(5-chloro-2-methoxyphenyl)-3-propylthiourea

1-(5-chloro-2-methoxyphenyl)-3-propylthiourea (PubChem CID 17279011) has the molecular formula C11H15ClN2OS and a molecular weight of 258.77 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-propylthiourea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-propylthiourea
PubChem CID17279011
Molecular FormulaC11H15ClN2OS
Molecular Weight258.77 g/mol
Exact Mass258.06
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-propylthiourea
SMILESCCCNC(=S)Nc1cc(Cl)ccc1OC
InChIInChI=1S/C11H15ClN2OS/c1-3-6-13-11(16)14-9-7-8(12)4-5-10(9)15-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,16)
InChIKeyDHUJDYVJSNGYJM-UHFFFAOYSA-N
XLogP3.05
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-propylthiourea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-propylthiourea (CID 17279011) is 1-(5-chloro-2-methoxyphenyl)-3-propylthiourea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-propylthiourea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-propylthiourea is CCCNC(=S)Nc1cc(Cl)ccc1OC.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-propylthiourea?
The InChIKey is DHUJDYVJSNGYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2OS/c1-3-6-13-11(16)14-9-7-8(12)4-5-10(9)15-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,16).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-propylthiourea?
1-(5-chloro-2-methoxyphenyl)-3-propylthiourea has a molecular weight of 258.77 g/mol, XLogP of 3.05, 4 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-propylthiourea is sourced from PubChem (CID 17279011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).