1-(1-phenylethyl)-3-(pyridin-3-ylmethyl)thiourea

C15H17N3S — CID 19686584

IUPAC1-(1-phenylethyl)-3-(pyridin-3-ylmethyl)thiourea
SMILESCC(NC(=S)NCc1cccnc1)c1ccccc1
InChIInChI=1S/C15H17N3S/c1-12(14-7-3-2-4-8-14)18-15(19)17-11-13-6-5-9-16-10-13/h2-10,12H,11H2,1H3,(H2,17,18,19)
InChIKeyZMRSRJOBNDFVHV-UHFFFAOYSA-N
MW271.39 g/mol
LogP2.81
Rot. Bonds4

About 1-(1-phenylethyl)-3-(pyridin-3-ylmethyl)thiourea

1-(1-phenylethyl)-3-(pyridin-3-ylmethyl)thiourea (PubChem CID 19686584) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 1-(1-phenylethyl)-3-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(1-phenylethyl)-3-(pyridin-3-ylmethyl)thiourea
PubChem CID19686584
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name1-(1-phenylethyl)-3-(pyridin-3-ylmethyl)thiourea
SMILESCC(NC(=S)NCc1cccnc1)c1ccccc1
InChIInChI=1S/C15H17N3S/c1-12(14-7-3-2-4-8-14)18-15(19)17-11-13-6-5-9-16-10-13/h2-10,12H,11H2,1H3,(H2,17,18,19)
InChIKeyZMRSRJOBNDFVHV-UHFFFAOYSA-N
XLogP2.81
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-phenylethyl]-3-(pyridin-3-ylmethyl)urea
CID 9115545
1-benzyl-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675515
1-phenyl-3-(pyridin-3-ylmethyl)thiourea
CID 804302
1-[1-(4-bromophenyl)ethyl]-3-(pyridin-3-ylmethyl)urea
CID 47014437
1-propyl-3-(pyridin-3-ylmethyl)thiourea
CID 19686579
1-methyl-3-(1-pyridin-3-ylethyl)thiourea
CID 115571961
1,3-bis[(1R)-1-phenylethyl]thiourea
CID 11818469
1-benzyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea
CID 19675014
1-(1-phenylethyl)-3-[(4-sulfamoylphenyl)methyl]thiourea
CID 19649491
1-benzyl-3-(1-phenylpropyl)thiourea
CID 19675340
3,3-diphenyl-N-(pyridin-3-ylmethyl)propanamide
CID 690534
N'-[1-(4-methoxyphenyl)ethyl]-N-(pyridin-3-ylmethyl)oxamide
CID 3136550

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylethyl)-3-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-(1-phenylethyl)-3-(pyridin-3-ylmethyl)thiourea (CID 19686584) is 1-(1-phenylethyl)-3-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-(1-phenylethyl)-3-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-(1-phenylethyl)-3-(pyridin-3-ylmethyl)thiourea is CC(NC(=S)NCc1cccnc1)c1ccccc1.
What is the InChIKey of 1-(1-phenylethyl)-3-(pyridin-3-ylmethyl)thiourea?
The InChIKey is ZMRSRJOBNDFVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-12(14-7-3-2-4-8-14)18-15(19)17-11-13-6-5-9-16-10-13/h2-10,12H,11H2,1H3,(H2,17,18,19).
What are the key properties of 1-(1-phenylethyl)-3-(pyridin-3-ylmethyl)thiourea?
1-(1-phenylethyl)-3-(pyridin-3-ylmethyl)thiourea has a molecular weight of 271.39 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylethyl)-3-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 19686584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).