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

C11H17N3S — CID 19685982

IUPAC1-butyl-3-(3-methyl-2-pyridinyl)thiourea
SMILESCCCCNC(=S)Nc1ncccc1C
InChIInChI=1S/C11H17N3S/c1-3-4-7-13-11(15)14-10-9(2)6-5-8-12-10/h5-6,8H,3-4,7H2,1-2H3,(H2,12,13,14,15)
InChIKeyMYTPVANNWTWTPG-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.48
Rot. Bonds4

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

1-butyl-3-(3-methyl-2-pyridinyl)thiourea (PubChem CID 19685982) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 1-butyl-3-(3-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-butyl-3-(3-methyl-2-pyridinyl)thiourea
PubChem CID19685982
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name1-butyl-3-(3-methyl-2-pyridinyl)thiourea
SMILESCCCCNC(=S)Nc1ncccc1C
InChIInChI=1S/C11H17N3S/c1-3-4-7-13-11(15)14-10-9(2)6-5-8-12-10/h5-6,8H,3-4,7H2,1-2H3,(H2,12,13,14,15)
InChIKeyMYTPVANNWTWTPG-UHFFFAOYSA-N
XLogP2.48
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-methyl-2-pyridinyl)-3-[3-(2-propoxyphenyl)propyl]thiourea
CID 100703128
1-[3-(4-methylphenyl)sulfanylpropyl]-3-(3-methyl-2-pyridinyl)thiourea
CID 100688978
1-(3-methyl-2-pyridinyl)-3-(3-piperidin-1-ylpropyl)thiourea
CID 100621309
1-(3-imidazol-1-ylpropyl)-3-(3-methyl-2-pyridinyl)thiourea
CID 100665297
1-(3-methyl-2-pyridinyl)-3-(2-naphthalen-2-ylethyl)thiourea
CID 19703669
N'-(3-methyl-2-pyridinyl)-N-propyloxamide
CID 44997048
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea
CID 19685990
1-(3-methyl-2-pyridinyl)-3-[2-(2,3,5-trichlorophenyl)ethyl]thiourea
CID 19704195
1-(3-methyl-2-pyridinyl)-3-phenylthiourea
CID 782010
1-[1-(3,4-dimethylphenyl)propyl]-3-(3-methyl-2-pyridinyl)thiourea
CID 133216504
1-[(1R)-1-(3,4-dimethylphenyl)propyl]-3-(3-methyl-2-pyridinyl)thiourea
CID 100731749
2,2-dimethyl-N-[(3-methyl-2-pyridinyl)carbamothioyl]propanamide
CID 17099829

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-butyl-3-(3-methyl-2-pyridinyl)thiourea (CID 19685982) is 1-butyl-3-(3-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-butyl-3-(3-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-butyl-3-(3-methyl-2-pyridinyl)thiourea is CCCCNC(=S)Nc1ncccc1C.
What is the InChIKey of 1-butyl-3-(3-methyl-2-pyridinyl)thiourea?
The InChIKey is MYTPVANNWTWTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S/c1-3-4-7-13-11(15)14-10-9(2)6-5-8-12-10/h5-6,8H,3-4,7H2,1-2H3,(H2,12,13,14,15).
What are the key properties of 1-butyl-3-(3-methyl-2-pyridinyl)thiourea?
1-butyl-3-(3-methyl-2-pyridinyl)thiourea has a molecular weight of 223.34 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 19685982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).