1-(2-bicyclo[2.2.1]heptanyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea

C16H24N4S — CID 43076048

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea
SMILESCN(C)c1ncccc1CNC(=S)NC1CC2CCC1C2
InChIInChI=1S/C16H24N4S/c1-20(2)15-13(4-3-7-17-15)10-18-16(21)19-14-9-11-5-6-12(14)8-11/h3-4,7,11-12,14H,5-6,8-10H2,1-2H3,(H2,18,19,21)
InChIKeyLERWYPJYALHNSY-UHFFFAOYSA-N
MW304.46 g/mol
LogP2.30
Rot. Bonds4

About 1-(2-bicyclo[2.2.1]heptanyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea

1-(2-bicyclo[2.2.1]heptanyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea (PubChem CID 43076048) has the molecular formula C16H24N4S and a molecular weight of 304.46 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea
PubChem CID43076048
Molecular FormulaC16H24N4S
Molecular Weight304.46 g/mol
Exact Mass304.17
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea
SMILESCN(C)c1ncccc1CNC(=S)NC1CC2CCC1C2
InChIInChI=1S/C16H24N4S/c1-20(2)15-13(4-3-7-17-15)10-18-16(21)19-14-9-11-5-6-12(14)8-11/h3-4,7,11-12,14H,5-6,8-10H2,1-2H3,(H2,18,19,21)
InChIKeyLERWYPJYALHNSY-UHFFFAOYSA-N
XLogP2.30
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea (CID 43076048) is 1-(2-bicyclo[2.2.1]heptanyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea is CN(C)c1ncccc1CNC(=S)NC1CC2CCC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea?
The InChIKey is LERWYPJYALHNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4S/c1-20(2)15-13(4-3-7-17-15)10-18-16(21)19-14-9-11-5-6-12(14)8-11/h3-4,7,11-12,14H,5-6,8-10H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea?
1-(2-bicyclo[2.2.1]heptanyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea has a molecular weight of 304.46 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea is sourced from PubChem (CID 43076048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).