1-methyl-3-(1-pyridin-3-ylethyl)thiourea

C9H13N3S — CID 115571961

IUPAC1-methyl-3-(1-pyridin-3-ylethyl)thiourea
SMILESCNC(=S)NC(C)c1cccnc1
InChIInChI=1S/C9H13N3S/c1-7(12-9(13)10-2)8-4-3-5-11-6-8/h3-7H,1-2H3,(H2,10,12,13)
InChIKeyGFEKZRGNRUORDR-UHFFFAOYSA-N
MW195.29 g/mol
LogP1.24
Rot. Bonds2

About 1-methyl-3-(1-pyridin-3-ylethyl)thiourea

1-methyl-3-(1-pyridin-3-ylethyl)thiourea (PubChem CID 115571961) has the molecular formula C9H13N3S and a molecular weight of 195.29 g/mol. Its IUPAC name is 1-methyl-3-(1-pyridin-3-ylethyl)thiourea.

Molecular Properties

Compound Name1-methyl-3-(1-pyridin-3-ylethyl)thiourea
PubChem CID115571961
Molecular FormulaC9H13N3S
Molecular Weight195.29 g/mol
Exact Mass195.08
IUPAC Name1-methyl-3-(1-pyridin-3-ylethyl)thiourea
SMILESCNC(=S)NC(C)c1cccnc1
InChIInChI=1S/C9H13N3S/c1-7(12-9(13)10-2)8-4-3-5-11-6-8/h3-7H,1-2H3,(H2,10,12,13)
InChIKeyGFEKZRGNRUORDR-UHFFFAOYSA-N
XLogP1.24
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 ≤ 51.24
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-methyl-3-(1-pyridin-3-ylethyl)urea
CID 115576611
(1R)-N-methyl-1-pyridin-3-ylethanamine
CID 26248773
2-(methylamino)-N-[(1S)-1-pyridin-3-ylethyl]propanamide
CID 81404462
methyl N-[(1R)-1-pyridin-3-ylethyl]carbamate
CID 130621848
2-chloro-N-[(1R)-1-pyridin-3-ylethyl]propanamide
CID 81405185
2,2-dimethyl-N-(1-pyridin-3-ylethyl)propanamide
CID 60717480
1-(1-phenylethyl)-3-(pyridin-3-ylmethyl)thiourea
CID 19686584
N-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]propanamide
CID 81404603
N-(1-pyridin-3-ylethyl)pyridine-4-carboxamide
CID 51073131
[(1S)-1-pyridin-3-ylethyl]cyanamide
CID 81405112
(E)-N-[(1S)-1-pyridin-3-ylethyl]but-2-enamide
CID 78951181
2-bromo-3-methyl-N-(1-pyridin-3-ylethyl)butanamide
CID 43523148

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(1-pyridin-3-ylethyl)thiourea?
The IUPAC name of 1-methyl-3-(1-pyridin-3-ylethyl)thiourea (CID 115571961) is 1-methyl-3-(1-pyridin-3-ylethyl)thiourea.
What is the SMILES notation for 1-methyl-3-(1-pyridin-3-ylethyl)thiourea?
The canonical SMILES for 1-methyl-3-(1-pyridin-3-ylethyl)thiourea is CNC(=S)NC(C)c1cccnc1.
What is the InChIKey of 1-methyl-3-(1-pyridin-3-ylethyl)thiourea?
The InChIKey is GFEKZRGNRUORDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3S/c1-7(12-9(13)10-2)8-4-3-5-11-6-8/h3-7H,1-2H3,(H2,10,12,13).
What are the key properties of 1-methyl-3-(1-pyridin-3-ylethyl)thiourea?
1-methyl-3-(1-pyridin-3-ylethyl)thiourea has a molecular weight of 195.29 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(1-pyridin-3-ylethyl)thiourea is sourced from PubChem (CID 115571961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).