1-ethyl-3-(4-methyl-2-pyridinyl)thiourea

C9H13N3S — CID 848970

IUPAC1-ethyl-3-(4-methyl-2-pyridinyl)thiourea
SMILESCCNC(=S)Nc1cc(C)ccn1
InChIInChI=1S/C9H13N3S/c1-3-10-9(13)12-8-6-7(2)4-5-11-8/h4-6H,3H2,1-2H3,(H2,10,11,12,13)
InChIKeyVBVITVOHHAMDQM-UHFFFAOYSA-N
MW195.29 g/mol
LogP1.70
Rot. Bonds2

About 1-ethyl-3-(4-methyl-2-pyridinyl)thiourea

1-ethyl-3-(4-methyl-2-pyridinyl)thiourea (PubChem CID 848970) has the molecular formula C9H13N3S and a molecular weight of 195.29 g/mol. Its IUPAC name is 1-ethyl-3-(4-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-ethyl-3-(4-methyl-2-pyridinyl)thiourea
PubChem CID848970
Molecular FormulaC9H13N3S
Molecular Weight195.29 g/mol
Exact Mass195.08
IUPAC Name1-ethyl-3-(4-methyl-2-pyridinyl)thiourea
SMILESCCNC(=S)Nc1cc(C)ccn1
InChIInChI=1S/C9H13N3S/c1-3-10-9(13)12-8-6-7(2)4-5-11-8/h4-6H,3H2,1-2H3,(H2,10,11,12,13)
InChIKeyVBVITVOHHAMDQM-UHFFFAOYSA-N
XLogP1.70
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 51.70
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-ethyl-3-(4-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-ethyl-3-(4-methyl-2-pyridinyl)thiourea (CID 848970) is 1-ethyl-3-(4-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-ethyl-3-(4-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-ethyl-3-(4-methyl-2-pyridinyl)thiourea is CCNC(=S)Nc1cc(C)ccn1.
What is the InChIKey of 1-ethyl-3-(4-methyl-2-pyridinyl)thiourea?
The InChIKey is VBVITVOHHAMDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3S/c1-3-10-9(13)12-8-6-7(2)4-5-11-8/h4-6H,3H2,1-2H3,(H2,10,11,12,13).
What are the key properties of 1-ethyl-3-(4-methyl-2-pyridinyl)thiourea?
1-ethyl-3-(4-methyl-2-pyridinyl)thiourea has a molecular weight of 195.29 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 848970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).