1-[(2R)-2-benzylbutyl]-3-pyridin-4-ylthiourea

C17H21N3S — CID 100705827

IUPAC1-[(2R)-2-benzylbutyl]-3-pyridin-4-ylthiourea
SMILESCC[C@@H](CNC(=S)Nc1ccncc1)Cc1ccccc1
InChIInChI=1S/C17H21N3S/c1-2-14(12-15-6-4-3-5-7-15)13-19-17(21)20-16-8-10-18-11-9-16/h3-11,14H,2,12-13H2,1H3,(H2,18,19,20,21)/t14-/m1/s1
InChIKeyACDWRELTIRKVGR-CQSZACIVSA-N
MW299.44 g/mol
LogP3.64
Rot. Bonds6

About 1-[(2R)-2-benzylbutyl]-3-pyridin-4-ylthiourea

1-[(2R)-2-benzylbutyl]-3-pyridin-4-ylthiourea (PubChem CID 100705827) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 1-[(2R)-2-benzylbutyl]-3-pyridin-4-ylthiourea.

Molecular Properties

Compound Name1-[(2R)-2-benzylbutyl]-3-pyridin-4-ylthiourea
PubChem CID100705827
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name1-[(2R)-2-benzylbutyl]-3-pyridin-4-ylthiourea
SMILESCC[C@@H](CNC(=S)Nc1ccncc1)Cc1ccccc1
InChIInChI=1S/C17H21N3S/c1-2-14(12-15-6-4-3-5-7-15)13-19-17(21)20-16-8-10-18-11-9-16/h3-11,14H,2,12-13H2,1H3,(H2,18,19,20,21)/t14-/m1/s1
InChIKeyACDWRELTIRKVGR-CQSZACIVSA-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-(2-benzylbutyl)-3-pyridin-3-ylthiourea
CID 133154669
1-[(2S)-2-benzylbutyl]-3-(4-methylphenyl)thiourea
CID 100704084
1-[(2R)-2-benzylbutyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100704194
1-[(2S)-2-benzylbutyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 100704521
1-[(2S)-2-benzylbutyl]-3-(2-chlorophenyl)thiourea
CID 100704229
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-[(2R)-2-benzylbutyl]-3-(2-ethoxyphenyl)thiourea
CID 100704417
1-(2-phenylethyl)-3-pyridin-4-ylthiourea
CID 19655618
1-(2-benzylbutyl)-3-(2,4-difluorophenyl)thiourea
CID 133154635
N-(2-benzylbutyl)-2-methylpyrazole-3-carboxamide
CID 131949973

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-benzylbutyl]-3-pyridin-4-ylthiourea?
The IUPAC name of 1-[(2R)-2-benzylbutyl]-3-pyridin-4-ylthiourea (CID 100705827) is 1-[(2R)-2-benzylbutyl]-3-pyridin-4-ylthiourea.
What is the SMILES notation for 1-[(2R)-2-benzylbutyl]-3-pyridin-4-ylthiourea?
The canonical SMILES for 1-[(2R)-2-benzylbutyl]-3-pyridin-4-ylthiourea is CC[C@@H](CNC(=S)Nc1ccncc1)Cc1ccccc1.
What is the InChIKey of 1-[(2R)-2-benzylbutyl]-3-pyridin-4-ylthiourea?
The InChIKey is ACDWRELTIRKVGR-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21N3S/c1-2-14(12-15-6-4-3-5-7-15)13-19-17(21)20-16-8-10-18-11-9-16/h3-11,14H,2,12-13H2,1H3,(H2,18,19,20,21)/t14-/m1/s1.
What are the key properties of 1-[(2R)-2-benzylbutyl]-3-pyridin-4-ylthiourea?
1-[(2R)-2-benzylbutyl]-3-pyridin-4-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-[(2R)-2-benzylbutyl]-3-pyridin-4-ylthiourea is sourced from PubChem (CID 100705827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).