3-methyl-1-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea

C13H15N3S2 — CID 2726736

IUPAC3-methyl-1-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCNC(=S)N(Cc1cccnc1)Cc1cccs1
InChIInChI=1S/C13H15N3S2/c1-14-13(17)16(10-12-5-3-7-18-12)9-11-4-2-6-15-8-11/h2-8H,9-10H2,1H3,(H,14,17)
InChIKeyAFNSMOMTWLXHSF-UHFFFAOYSA-N
MW277.42 g/mol
LogP2.65
Rot. Bonds4

About 3-methyl-1-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea

3-methyl-1-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 2726736) has the molecular formula C13H15N3S2 and a molecular weight of 277.42 g/mol. Its IUPAC name is 3-methyl-1-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-methyl-1-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID2726736
Molecular FormulaC13H15N3S2
Molecular Weight277.42 g/mol
Exact Mass277.07
IUPAC Name3-methyl-1-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCNC(=S)N(Cc1cccnc1)Cc1cccs1
InChIInChI=1S/C13H15N3S2/c1-14-13(17)16(10-12-5-3-7-18-12)9-11-4-2-6-15-8-11/h2-8H,9-10H2,1H3,(H,14,17)
InChIKeyAFNSMOMTWLXHSF-UHFFFAOYSA-N
XLogP2.65
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-methyl-1-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-methyl-1-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea (CID 2726736) is 3-methyl-1-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-methyl-1-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-methyl-1-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea is CNC(=S)N(Cc1cccnc1)Cc1cccs1.
What is the InChIKey of 3-methyl-1-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is AFNSMOMTWLXHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S2/c1-14-13(17)16(10-12-5-3-7-18-12)9-11-4-2-6-15-8-11/h2-8H,9-10H2,1H3,(H,14,17).
What are the key properties of 3-methyl-1-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea?
3-methyl-1-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 277.42 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 2726736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).