1-(5-chloro-2-methoxyphenyl)-3-(3-propoxypropyl)thiourea

C14H21ClN2O2S — CID 3732550

IUPAC1-(5-chloro-2-methoxyphenyl)-3-(3-propoxypropyl)thiourea
SMILESCCCOCCCNC(=S)Nc1cc(Cl)ccc1OC
InChIInChI=1S/C14H21ClN2O2S/c1-3-8-19-9-4-7-16-14(20)17-12-10-11(15)5-6-13(12)18-2/h5-6,10H,3-4,7-9H2,1-2H3,(H2,16,17,20)
InChIKeyCTTBUVSGWVCZIV-UHFFFAOYSA-N
MW316.85 g/mol
LogP3.45
Rot. Bonds8

About 1-(5-chloro-2-methoxyphenyl)-3-(3-propoxypropyl)thiourea

1-(5-chloro-2-methoxyphenyl)-3-(3-propoxypropyl)thiourea (PubChem CID 3732550) has the molecular formula C14H21ClN2O2S and a molecular weight of 316.85 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-(3-propoxypropyl)thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-(3-propoxypropyl)thiourea
PubChem CID3732550
Molecular FormulaC14H21ClN2O2S
Molecular Weight316.85 g/mol
Exact Mass316.10
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-(3-propoxypropyl)thiourea
SMILESCCCOCCCNC(=S)Nc1cc(Cl)ccc1OC
InChIInChI=1S/C14H21ClN2O2S/c1-3-8-19-9-4-7-16-14(20)17-12-10-11(15)5-6-13(12)18-2/h5-6,10H,3-4,7-9H2,1-2H3,(H2,16,17,20)
InChIKeyCTTBUVSGWVCZIV-UHFFFAOYSA-N
XLogP3.45
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 53.45
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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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(3-propoxypropyl)thiourea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(3-propoxypropyl)thiourea (CID 3732550) is 1-(5-chloro-2-methoxyphenyl)-3-(3-propoxypropyl)thiourea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-(3-propoxypropyl)thiourea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-(3-propoxypropyl)thiourea is CCCOCCCNC(=S)Nc1cc(Cl)ccc1OC.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-(3-propoxypropyl)thiourea?
The InChIKey is CTTBUVSGWVCZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2S/c1-3-8-19-9-4-7-16-14(20)17-12-10-11(15)5-6-13(12)18-2/h5-6,10H,3-4,7-9H2,1-2H3,(H2,16,17,20).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-(3-propoxypropyl)thiourea?
1-(5-chloro-2-methoxyphenyl)-3-(3-propoxypropyl)thiourea has a molecular weight of 316.85 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-(3-propoxypropyl)thiourea is sourced from PubChem (CID 3732550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).