1-(2-benzylbutyl)-3-pyridin-3-ylthiourea

C17H21N3S — CID 133154669

IUPAC1-(2-benzylbutyl)-3-pyridin-3-ylthiourea
SMILESCCC(CNC(=S)Nc1cccnc1)Cc1ccccc1
InChIInChI=1S/C17H21N3S/c1-2-14(11-15-7-4-3-5-8-15)12-19-17(21)20-16-9-6-10-18-13-16/h3-10,13-14H,2,11-12H2,1H3,(H2,19,20,21)
InChIKeyZXNHAVXZBOTMBJ-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.64
Rot. Bonds6

About 1-(2-benzylbutyl)-3-pyridin-3-ylthiourea

1-(2-benzylbutyl)-3-pyridin-3-ylthiourea (PubChem CID 133154669) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 1-(2-benzylbutyl)-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-(2-benzylbutyl)-3-pyridin-3-ylthiourea
PubChem CID133154669
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name1-(2-benzylbutyl)-3-pyridin-3-ylthiourea
SMILESCCC(CNC(=S)Nc1cccnc1)Cc1ccccc1
InChIInChI=1S/C17H21N3S/c1-2-14(11-15-7-4-3-5-8-15)12-19-17(21)20-16-9-6-10-18-13-16/h3-10,13-14H,2,11-12H2,1H3,(H2,19,20,21)
InChIKeyZXNHAVXZBOTMBJ-UHFFFAOYSA-N
XLogP3.64
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.64
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-[(2R)-2-benzylbutyl]-3-pyridin-4-ylthiourea
CID 100705827
1-[(2S)-2-benzylbutyl]-3-(4-methylphenyl)thiourea
CID 100704084
1-[(2R)-2-benzylbutyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100704194
1-(2-benzylbutyl)-3-(6-methyl-2-pyridinyl)thiourea
CID 133154601
1-(2-benzylbutyl)-3-(3-methoxy-2-pyridinyl)thiourea
CID 133154672
1-[(2R)-2-benzylbutyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100705513
1-[(2S)-2-benzylbutyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 100704521
1-[(2S)-2-benzylbutyl]-3-(2-chlorophenyl)thiourea
CID 100704229
1-phenyl-3-(pyridin-3-ylmethyl)thiourea
CID 804302
1-[(2R)-2-benzylbutyl]-3-(2-ethoxyphenyl)thiourea
CID 100704417
1-prop-2-ynyl-3-pyridin-3-ylthiourea
CID 130744162
1-(2-hydroxyethyl)-3-pyridin-3-ylthiourea
CID 21497182

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylbutyl)-3-pyridin-3-ylthiourea?
The IUPAC name of 1-(2-benzylbutyl)-3-pyridin-3-ylthiourea (CID 133154669) is 1-(2-benzylbutyl)-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-(2-benzylbutyl)-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-(2-benzylbutyl)-3-pyridin-3-ylthiourea is CCC(CNC(=S)Nc1cccnc1)Cc1ccccc1.
What is the InChIKey of 1-(2-benzylbutyl)-3-pyridin-3-ylthiourea?
The InChIKey is ZXNHAVXZBOTMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-2-14(11-15-7-4-3-5-8-15)12-19-17(21)20-16-9-6-10-18-13-16/h3-10,13-14H,2,11-12H2,1H3,(H2,19,20,21).
What are the key properties of 1-(2-benzylbutyl)-3-pyridin-3-ylthiourea?
1-(2-benzylbutyl)-3-pyridin-3-ylthiourea has a molecular weight of 299.44 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylbutyl)-3-pyridin-3-ylthiourea is sourced from PubChem (CID 133154669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).