1-benzyl-1-propan-2-yl-3-pyridin-3-ylthiourea

C16H19N3S — CID 715438

IUPAC1-benzyl-1-propan-2-yl-3-pyridin-3-ylthiourea
SMILESCC(C)N(Cc1ccccc1)C(=S)Nc1cccnc1
InChIInChI=1S/C16H19N3S/c1-13(2)19(12-14-7-4-3-5-8-14)16(20)18-15-9-6-10-17-11-15/h3-11,13H,12H2,1-2H3,(H,18,20)
InChIKeyJUUOJDDXVLKCOR-UHFFFAOYSA-N
MW285.42 g/mol
LogP3.69
Rot. Bonds4

About 1-benzyl-1-propan-2-yl-3-pyridin-3-ylthiourea

1-benzyl-1-propan-2-yl-3-pyridin-3-ylthiourea (PubChem CID 715438) has the molecular formula C16H19N3S and a molecular weight of 285.42 g/mol. Its IUPAC name is 1-benzyl-1-propan-2-yl-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-benzyl-1-propan-2-yl-3-pyridin-3-ylthiourea
PubChem CID715438
Molecular FormulaC16H19N3S
Molecular Weight285.42 g/mol
Exact Mass285.13
IUPAC Name1-benzyl-1-propan-2-yl-3-pyridin-3-ylthiourea
SMILESCC(C)N(Cc1ccccc1)C(=S)Nc1cccnc1
InChIInChI=1S/C16H19N3S/c1-13(2)19(12-14-7-4-3-5-8-14)16(20)18-15-9-6-10-17-11-15/h3-11,13H,12H2,1-2H3,(H,18,20)
InChIKeyJUUOJDDXVLKCOR-UHFFFAOYSA-N
XLogP3.69
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-Methylphenyl)-N'-(2-pyridinyl)thiourea
CID 686648
1-(5-Phenylpyridin-3-yl)-1,4-diazepane
CID 10777277
Thiourea, N-(5-methyl-2-pyridinyl)-N'-(2-phenylethyl)-
CID 971434
1-(4-Methylpyridin-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 848971
ST50596615
CID 2731040
N-(2,6-dimethylphenyl)-N'-(4-pyridylmethyl)thiourea
CID 2807326
Urea, 1-tert-pentyl-3-(3-pyridyl)-2-thio-
CID 3042815
Thiourea, N-(2-(1-(phenylmethyl)-4-piperidinyl)ethyl)-N'-2-pyridinyl-
CID 3073135
1-Phenyl-3-(2-(2-pyridyl)ethyl)-2-thiourea
CID 737302
Thiourea, N-(2-phenylethyl)-N'-2-pyridinyl-
CID 799959
N-(4-methylpyridin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 4566836
1-Benzyl-3-methyl-1-(pyridin-3-ylmethyl)thiourea
CID 2726729

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-propan-2-yl-3-pyridin-3-ylthiourea?
The IUPAC name of 1-benzyl-1-propan-2-yl-3-pyridin-3-ylthiourea (CID 715438) is 1-benzyl-1-propan-2-yl-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-benzyl-1-propan-2-yl-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-benzyl-1-propan-2-yl-3-pyridin-3-ylthiourea is CC(C)N(Cc1ccccc1)C(=S)Nc1cccnc1.
What is the InChIKey of 1-benzyl-1-propan-2-yl-3-pyridin-3-ylthiourea?
The InChIKey is JUUOJDDXVLKCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S/c1-13(2)19(12-14-7-4-3-5-8-14)16(20)18-15-9-6-10-17-11-15/h3-11,13H,12H2,1-2H3,(H,18,20).
What are the key properties of 1-benzyl-1-propan-2-yl-3-pyridin-3-ylthiourea?
1-benzyl-1-propan-2-yl-3-pyridin-3-ylthiourea has a molecular weight of 285.42 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-propan-2-yl-3-pyridin-3-ylthiourea is sourced from PubChem (CID 715438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).