1-butyl-3-(1-pyridin-2-ylethyl)thiourea

C12H19N3S — CID 115570554

IUPAC1-butyl-3-(1-pyridin-2-ylethyl)thiourea
SMILESCCCCNC(=S)NC(C)c1ccccn1
InChIInChI=1S/C12H19N3S/c1-3-4-8-14-12(16)15-10(2)11-7-5-6-9-13-11/h5-7,9-10H,3-4,8H2,1-2H3,(H2,14,15,16)
InChIKeyXMHUBOFREJJUSS-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.41
Rot. Bonds5

About 1-butyl-3-(1-pyridin-2-ylethyl)thiourea

1-butyl-3-(1-pyridin-2-ylethyl)thiourea (PubChem CID 115570554) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is 1-butyl-3-(1-pyridin-2-ylethyl)thiourea.

Molecular Properties

Compound Name1-butyl-3-(1-pyridin-2-ylethyl)thiourea
PubChem CID115570554
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name1-butyl-3-(1-pyridin-2-ylethyl)thiourea
SMILESCCCCNC(=S)NC(C)c1ccccn1
InChIInChI=1S/C12H19N3S/c1-3-4-8-14-12(16)15-10(2)11-7-5-6-9-13-11/h5-7,9-10H,3-4,8H2,1-2H3,(H2,14,15,16)
InChIKeyXMHUBOFREJJUSS-UHFFFAOYSA-N
XLogP2.41
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.41
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-butyl-3-[1-(1,3-thiazol-2-yl)ethyl]thiourea
CID 115616247
1-butyl-3-[(1R)-1-(4-phenylphenyl)ethyl]thiourea
CID 7943701
1-butyl-3-[1-(2-fluorophenyl)ethyl]thiourea
CID 115570634
N-[(1R)-1-pyridin-2-ylethyl]propanamide
CID 59509331
N-[(2S)-butan-2-yl]-3-[[(1S)-1-pyridin-2-ylethyl]carbamoylamino]propanamide
CID 94656519
1-[1-(4-bromophenyl)ethyl]-3-butylthiourea
CID 78751867
1-butyl-3-[(S)-phenyl(pyridin-2-yl)methyl]urea
CID 36961565
1-butyl-3-[1-(3-chlorophenyl)ethyl]thiourea
CID 113218383
1-(4-phenylbutyl)-3-[(1S)-1-pyridin-2-ylethyl]urea
CID 36520752
N-[(1R)-1-pyridin-2-ylethyl]pentan-2-amine
CID 81401489
3-(1-pyridin-2-ylethylamino)propan-1-ol
CID 2772086
4-oxo-4-(1-pyridin-2-ylethylamino)butanoic acid
CID 43529024

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(1-pyridin-2-ylethyl)thiourea?
The IUPAC name of 1-butyl-3-(1-pyridin-2-ylethyl)thiourea (CID 115570554) is 1-butyl-3-(1-pyridin-2-ylethyl)thiourea.
What is the SMILES notation for 1-butyl-3-(1-pyridin-2-ylethyl)thiourea?
The canonical SMILES for 1-butyl-3-(1-pyridin-2-ylethyl)thiourea is CCCCNC(=S)NC(C)c1ccccn1.
What is the InChIKey of 1-butyl-3-(1-pyridin-2-ylethyl)thiourea?
The InChIKey is XMHUBOFREJJUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c1-3-4-8-14-12(16)15-10(2)11-7-5-6-9-13-11/h5-7,9-10H,3-4,8H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-butyl-3-(1-pyridin-2-ylethyl)thiourea?
1-butyl-3-(1-pyridin-2-ylethyl)thiourea has a molecular weight of 237.37 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(1-pyridin-2-ylethyl)thiourea is sourced from PubChem (CID 115570554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).