3-(3-chloro-4-methoxyphenyl)-1-propan-2-yl-1-(2-pyridin-4-ylethyl)thiourea

C18H22ClN3OS — CID 5141504

IUPAC3-(3-chloro-4-methoxyphenyl)-1-propan-2-yl-1-(2-pyridin-4-ylethyl)thiourea
SMILESCOc1ccc(NC(=S)N(CCc2ccncc2)C(C)C)cc1Cl
InChIInChI=1S/C18H22ClN3OS/c1-13(2)22(11-8-14-6-9-20-10-7-14)18(24)21-15-4-5-17(23-3)16(19)12-15/h4-7,9-10,12-13H,8,11H2,1-3H3,(H,21,24)
InChIKeyNMFFWJITNYFLDT-UHFFFAOYSA-N
MW363.91 g/mol
LogP4.39
Rot. Bonds6

About 3-(3-chloro-4-methoxyphenyl)-1-propan-2-yl-1-(2-pyridin-4-ylethyl)thiourea

3-(3-chloro-4-methoxyphenyl)-1-propan-2-yl-1-(2-pyridin-4-ylethyl)thiourea (PubChem CID 5141504) has the molecular formula C18H22ClN3OS and a molecular weight of 363.91 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-1-propan-2-yl-1-(2-pyridin-4-ylethyl)thiourea.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-1-propan-2-yl-1-(2-pyridin-4-ylethyl)thiourea
PubChem CID5141504
Molecular FormulaC18H22ClN3OS
Molecular Weight363.91 g/mol
Exact Mass363.12
IUPAC Name3-(3-chloro-4-methoxyphenyl)-1-propan-2-yl-1-(2-pyridin-4-ylethyl)thiourea
SMILESCOc1ccc(NC(=S)N(CCc2ccncc2)C(C)C)cc1Cl
InChIInChI=1S/C18H22ClN3OS/c1-13(2)22(11-8-14-6-9-20-10-7-14)18(24)21-15-4-5-17(23-3)16(19)12-15/h4-7,9-10,12-13H,8,11H2,1-3H3,(H,21,24)
InChIKeyNMFFWJITNYFLDT-UHFFFAOYSA-N
XLogP4.39
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.91
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(3-chloro-4-methoxyphenyl)-1-propan-2-yl-1-(2-pyridin-4-ylethyl)thiourea?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-1-propan-2-yl-1-(2-pyridin-4-ylethyl)thiourea (CID 5141504) is 3-(3-chloro-4-methoxyphenyl)-1-propan-2-yl-1-(2-pyridin-4-ylethyl)thiourea.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-1-propan-2-yl-1-(2-pyridin-4-ylethyl)thiourea?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-1-propan-2-yl-1-(2-pyridin-4-ylethyl)thiourea is COc1ccc(NC(=S)N(CCc2ccncc2)C(C)C)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-1-propan-2-yl-1-(2-pyridin-4-ylethyl)thiourea?
The InChIKey is NMFFWJITNYFLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3OS/c1-13(2)22(11-8-14-6-9-20-10-7-14)18(24)21-15-4-5-17(23-3)16(19)12-15/h4-7,9-10,12-13H,8,11H2,1-3H3,(H,21,24).
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-1-propan-2-yl-1-(2-pyridin-4-ylethyl)thiourea?
3-(3-chloro-4-methoxyphenyl)-1-propan-2-yl-1-(2-pyridin-4-ylethyl)thiourea has a molecular weight of 363.91 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-1-propan-2-yl-1-(2-pyridin-4-ylethyl)thiourea is sourced from PubChem (CID 5141504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).