1-(3-methyl-2-pyridinyl)-3-(2-phenylethyl)thiourea

C15H17N3S — CID 2240742

IUPAC1-(3-methyl-2-pyridinyl)-3-(2-phenylethyl)thiourea
SMILESCc1cccnc1NC(=S)NCCc1ccccc1
InChIInChI=1S/C15H17N3S/c1-12-6-5-10-16-14(12)18-15(19)17-11-9-13-7-3-2-4-8-13/h2-8,10H,9,11H2,1H3,(H2,16,17,18,19)
InChIKeyNUSSXXRVDPANTG-UHFFFAOYSA-N
MW271.39 g/mol
LogP2.92
Rot. Bonds4

About 1-(3-methyl-2-pyridinyl)-3-(2-phenylethyl)thiourea

1-(3-methyl-2-pyridinyl)-3-(2-phenylethyl)thiourea (PubChem CID 2240742) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 1-(3-methyl-2-pyridinyl)-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(3-methyl-2-pyridinyl)-3-(2-phenylethyl)thiourea
PubChem CID2240742
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name1-(3-methyl-2-pyridinyl)-3-(2-phenylethyl)thiourea
SMILESCc1cccnc1NC(=S)NCCc1ccccc1
InChIInChI=1S/C15H17N3S/c1-12-6-5-10-16-14(12)18-15(19)17-11-9-13-7-3-2-4-8-13/h2-8,10H,9,11H2,1H3,(H2,16,17,18,19)
InChIKeyNUSSXXRVDPANTG-UHFFFAOYSA-N
XLogP2.92
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 ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-(3-methyl-2-pyridinyl)-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-(3-methyl-2-pyridinyl)-3-(2-phenylethyl)thiourea (CID 2240742) is 1-(3-methyl-2-pyridinyl)-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-(3-methyl-2-pyridinyl)-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-(3-methyl-2-pyridinyl)-3-(2-phenylethyl)thiourea is Cc1cccnc1NC(=S)NCCc1ccccc1.
What is the InChIKey of 1-(3-methyl-2-pyridinyl)-3-(2-phenylethyl)thiourea?
The InChIKey is NUSSXXRVDPANTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-12-6-5-10-16-14(12)18-15(19)17-11-9-13-7-3-2-4-8-13/h2-8,10H,9,11H2,1H3,(H2,16,17,18,19).
What are the key properties of 1-(3-methyl-2-pyridinyl)-3-(2-phenylethyl)thiourea?
1-(3-methyl-2-pyridinyl)-3-(2-phenylethyl)thiourea has a molecular weight of 271.39 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2-pyridinyl)-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 2240742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).