1-(4-propan-2-yloxyphenyl)-3-(pyridin-4-ylmethyl)thiourea

C16H19N3OS — CID 58752930

IUPAC1-(4-propan-2-yloxyphenyl)-3-(pyridin-4-ylmethyl)thiourea
SMILESCC(C)Oc1ccc(NC(=S)NCc2ccncc2)cc1
InChIInChI=1S/C16H19N3OS/c1-12(2)20-15-5-3-14(4-6-15)19-16(21)18-11-13-7-9-17-10-8-13/h3-10,12H,11H2,1-2H3,(H2,18,19,21)
InChIKeyNZDGDUOELDSERI-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.36
Rot. Bonds5

About 1-(4-propan-2-yloxyphenyl)-3-(pyridin-4-ylmethyl)thiourea

1-(4-propan-2-yloxyphenyl)-3-(pyridin-4-ylmethyl)thiourea (PubChem CID 58752930) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 1-(4-propan-2-yloxyphenyl)-3-(pyridin-4-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(4-propan-2-yloxyphenyl)-3-(pyridin-4-ylmethyl)thiourea
PubChem CID58752930
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name1-(4-propan-2-yloxyphenyl)-3-(pyridin-4-ylmethyl)thiourea
SMILESCC(C)Oc1ccc(NC(=S)NCc2ccncc2)cc1
InChIInChI=1S/C16H19N3OS/c1-12(2)20-15-5-3-14(4-6-15)19-16(21)18-11-13-7-9-17-10-8-13/h3-10,12H,11H2,1-2H3,(H2,18,19,21)
InChIKeyNZDGDUOELDSERI-UHFFFAOYSA-N
XLogP3.36
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-N-(4-propan-2-yloxyphenyl)-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963735
1-(1,3-benzodioxol-5-yl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
CID 100635759
1-(4-cyclopentyloxyphenyl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
CID 100636414
1-(4-propan-2-yloxyphenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100627186
1-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100590551
1-ethyl-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
CID 43911227
1-[(2-chlorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100606891
1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-pyridin-4-ylthiourea
CID 100668845
1-methyl-3-(4-propan-2-yloxyphenyl)thiourea
CID 59748887
3-[(4-propan-2-yloxyphenyl)carbamothioylamino]propanoic acid
CID 3008622
1-[(4-fluorophenyl)methyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100635319
1-(4-propan-2-yloxyphenyl)-3-(1-pyridin-4-ylpyrazol-4-yl)thiourea
CID 166185325

Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-yloxyphenyl)-3-(pyridin-4-ylmethyl)thiourea?
The IUPAC name of 1-(4-propan-2-yloxyphenyl)-3-(pyridin-4-ylmethyl)thiourea (CID 58752930) is 1-(4-propan-2-yloxyphenyl)-3-(pyridin-4-ylmethyl)thiourea.
What is the SMILES notation for 1-(4-propan-2-yloxyphenyl)-3-(pyridin-4-ylmethyl)thiourea?
The canonical SMILES for 1-(4-propan-2-yloxyphenyl)-3-(pyridin-4-ylmethyl)thiourea is CC(C)Oc1ccc(NC(=S)NCc2ccncc2)cc1.
What is the InChIKey of 1-(4-propan-2-yloxyphenyl)-3-(pyridin-4-ylmethyl)thiourea?
The InChIKey is NZDGDUOELDSERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-12(2)20-15-5-3-14(4-6-15)19-16(21)18-11-13-7-9-17-10-8-13/h3-10,12H,11H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-(4-propan-2-yloxyphenyl)-3-(pyridin-4-ylmethyl)thiourea?
1-(4-propan-2-yloxyphenyl)-3-(pyridin-4-ylmethyl)thiourea has a molecular weight of 301.42 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-yloxyphenyl)-3-(pyridin-4-ylmethyl)thiourea is sourced from PubChem (CID 58752930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).