1-butan-2-yl-3-(4-methyl-2-pyridinyl)thiourea

C11H17N3S — CID 127064169

IUPAC1-butan-2-yl-3-(4-methyl-2-pyridinyl)thiourea
SMILESCCC(C)NC(=S)Nc1cc(C)ccn1
InChIInChI=1S/C11H17N3S/c1-4-9(3)13-11(15)14-10-7-8(2)5-6-12-10/h5-7,9H,4H2,1-3H3,(H2,12,13,14,15)
InChIKeyTXBXYOBOSAYERB-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.47
Rot. Bonds3

About 1-butan-2-yl-3-(4-methyl-2-pyridinyl)thiourea

1-butan-2-yl-3-(4-methyl-2-pyridinyl)thiourea (PubChem CID 127064169) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 1-butan-2-yl-3-(4-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-butan-2-yl-3-(4-methyl-2-pyridinyl)thiourea
PubChem CID127064169
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name1-butan-2-yl-3-(4-methyl-2-pyridinyl)thiourea
SMILESCCC(C)NC(=S)Nc1cc(C)ccn1
InChIInChI=1S/C11H17N3S/c1-4-9(3)13-11(15)14-10-7-8(2)5-6-12-10/h5-7,9H,4H2,1-3H3,(H2,12,13,14,15)
InChIKeyTXBXYOBOSAYERB-UHFFFAOYSA-N
XLogP2.47
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.47
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-(4-methyl-2-pyridinyl)-3-[(2R)-1-phenoxypropan-2-yl]thiourea
CID 100750928
1-amino-3-(4-methyl-2-pyridinyl)thiourea
CID 55279966
1-butan-2-yl-3-(4-methylpyrimidin-2-yl)thiourea
CID 133203103
1-[(2S)-butan-2-yl]-3-(2,5-dimethylphenyl)thiourea
CID 8015111
1-[(2R)-butan-2-yl]-3-(2,4-dimethylphenyl)thiourea
CID 2363033
1-[1-(4-methoxyphenyl)-3-methylbutyl]-3-(4-methyl-2-pyridinyl)thiourea
CID 133215686
1-(4-methyl-2-pyridinyl)-3-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100716083
1-[(2R)-butan-2-yl]-3-(4-methylphenyl)thiourea
CID 8619656
2-ethyl-N-(4-methyl-2-pyridinyl)butanamide
CID 849589
1-(1-methylcyclohexyl)-3-(4-methyl-2-pyridinyl)thiourea
CID 100772366
2-amino-3-methyl-N-(4-methyl-2-pyridinyl)pentanamide
CID 76892276
(4-methyl-2-pyridinyl)thiourea;molecular nitrogen
CID 170549235

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(4-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-butan-2-yl-3-(4-methyl-2-pyridinyl)thiourea (CID 127064169) is 1-butan-2-yl-3-(4-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-butan-2-yl-3-(4-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-butan-2-yl-3-(4-methyl-2-pyridinyl)thiourea is CCC(C)NC(=S)Nc1cc(C)ccn1.
What is the InChIKey of 1-butan-2-yl-3-(4-methyl-2-pyridinyl)thiourea?
The InChIKey is TXBXYOBOSAYERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S/c1-4-9(3)13-11(15)14-10-7-8(2)5-6-12-10/h5-7,9H,4H2,1-3H3,(H2,12,13,14,15).
What are the key properties of 1-butan-2-yl-3-(4-methyl-2-pyridinyl)thiourea?
1-butan-2-yl-3-(4-methyl-2-pyridinyl)thiourea has a molecular weight of 223.34 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(4-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 127064169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).