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

C16H19N3OS — CID 100595465

IUPAC1-(3-propan-2-yloxyphenyl)-3-(pyridin-2-ylmethyl)thiourea
SMILESCC(C)Oc1cccc(NC(=S)NCc2ccccn2)c1
InChIInChI=1S/C16H19N3OS/c1-12(2)20-15-8-5-7-13(10-15)19-16(21)18-11-14-6-3-4-9-17-14/h3-10,12H,11H2,1-2H3,(H2,18,19,21)
InChIKeyCQGCDHYPZRBLSO-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.36
Rot. Bonds5

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

1-(3-propan-2-yloxyphenyl)-3-(pyridin-2-ylmethyl)thiourea (PubChem CID 100595465) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 1-(3-propan-2-yloxyphenyl)-3-(pyridin-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(3-propan-2-yloxyphenyl)-3-(pyridin-2-ylmethyl)thiourea
PubChem CID100595465
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name1-(3-propan-2-yloxyphenyl)-3-(pyridin-2-ylmethyl)thiourea
SMILESCC(C)Oc1cccc(NC(=S)NCc2ccccn2)c1
InChIInChI=1S/C16H19N3OS/c1-12(2)20-15-8-5-7-13(10-15)19-16(21)18-11-14-6-3-4-9-17-14/h3-10,12H,11H2,1-2H3,(H2,18,19,21)
InChIKeyCQGCDHYPZRBLSO-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': 'thio_urea_E(7)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxyphenyl)-3-(pyridin-2-ylmethyl)thiourea
CID 2250497
1-[(4-fluorophenyl)methyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100635319
1-[(2-ethoxyphenyl)methyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100634662
1-phenyl-3-(pyridin-2-ylmethyl)thiourea
CID 737300
1-(3,4-dichlorophenyl)-3-(pyridin-2-ylmethyl)thiourea
CID 886442
1-[2,6-di(propan-2-yl)phenyl]-3-(pyridin-2-ylmethyl)thiourea
CID 134113662
1-[(1R)-1-phenylpropyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100649697
1-(3-propan-2-yloxyphenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea
CID 100681927
N-[(3-propan-2-yloxyphenyl)carbamothioyl]acetamide
CID 17154871
1-tert-butyl-3-(3-propan-2-yloxyphenyl)thiourea
CID 100582169
1-(2-chloro-4-propan-2-yloxyphenyl)-3-(pyridin-2-ylmethyl)urea
CID 99823700
1-pentan-2-yl-3-(3-propan-2-yloxyphenyl)thiourea
CID 133174482

Frequently Asked Questions

What is the IUPAC name of 1-(3-propan-2-yloxyphenyl)-3-(pyridin-2-ylmethyl)thiourea?
The IUPAC name of 1-(3-propan-2-yloxyphenyl)-3-(pyridin-2-ylmethyl)thiourea (CID 100595465) is 1-(3-propan-2-yloxyphenyl)-3-(pyridin-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(3-propan-2-yloxyphenyl)-3-(pyridin-2-ylmethyl)thiourea?
The canonical SMILES for 1-(3-propan-2-yloxyphenyl)-3-(pyridin-2-ylmethyl)thiourea is CC(C)Oc1cccc(NC(=S)NCc2ccccn2)c1.
What is the InChIKey of 1-(3-propan-2-yloxyphenyl)-3-(pyridin-2-ylmethyl)thiourea?
The InChIKey is CQGCDHYPZRBLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-12(2)20-15-8-5-7-13(10-15)19-16(21)18-11-14-6-3-4-9-17-14/h3-10,12H,11H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-(3-propan-2-yloxyphenyl)-3-(pyridin-2-ylmethyl)thiourea?
1-(3-propan-2-yloxyphenyl)-3-(pyridin-2-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-(3-propan-2-yloxyphenyl)-3-(pyridin-2-ylmethyl)thiourea is sourced from PubChem (CID 100595465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).