1-[(1R,4R)-2,5-dithia-7-azabicyclo[2.2.1]heptan-7-yl]-3-(2-pyridin-2-ylethyl)thiourea

C12H16N4S3 — CID 11859674

IUPAC1-[(1R,4R)-2,5-dithia-7-azabicyclo[2.2.1]heptan-7-yl]-3-(2-pyridin-2-ylethyl)thiourea
SMILESS=C(NCCc1ccccn1)NN1[C@H]2CS[C@@H]1CS2
InChIInChI=1S/C12H16N4S3/c17-12(14-6-4-9-3-1-2-5-13-9)15-16-10-7-18-11(16)8-19-10/h1-3,5,10-11H,4,6-8H2,(H2,14,15,17)/t10-,11-/m1/s1
InChIKeyXPXDSENBLIPMNM-GHMZBOCLSA-N
MW312.49 g/mol
LogP1.45
Rot. Bonds4

About 1-[(1R,4R)-2,5-dithia-7-azabicyclo[2.2.1]heptan-7-yl]-3-(2-pyridin-2-ylethyl)thiourea

1-[(1R,4R)-2,5-dithia-7-azabicyclo[2.2.1]heptan-7-yl]-3-(2-pyridin-2-ylethyl)thiourea (PubChem CID 11859674) has the molecular formula C12H16N4S3 and a molecular weight of 312.49 g/mol. Its IUPAC name is 1-[(1R,4R)-2,5-dithia-7-azabicyclo[2.2.1]heptan-7-yl]-3-(2-pyridin-2-ylethyl)thiourea.

Molecular Properties

Compound Name1-[(1R,4R)-2,5-dithia-7-azabicyclo[2.2.1]heptan-7-yl]-3-(2-pyridin-2-ylethyl)thiourea
PubChem CID11859674
Molecular FormulaC12H16N4S3
Molecular Weight312.49 g/mol
Exact Mass312.05
IUPAC Name1-[(1R,4R)-2,5-dithia-7-azabicyclo[2.2.1]heptan-7-yl]-3-(2-pyridin-2-ylethyl)thiourea
SMILESS=C(NCCc1ccccn1)NN1[C@H]2CS[C@@H]1CS2
InChIInChI=1S/C12H16N4S3/c17-12(14-6-4-9-3-1-2-5-13-9)15-16-10-7-18-11(16)8-19-10/h1-3,5,10-11H,4,6-8H2,(H2,14,15,17)/t10-,11-/m1/s1
InChIKeyXPXDSENBLIPMNM-GHMZBOCLSA-N
XLogP1.45
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.49
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-pyridin-2-ylethyl)cyclopentanecarboxamide
CID 110872250
1-pyridazin-3-yl-3-(2-pyridin-2-ylethyl)thiourea
CID 3002132
4-hydroxy-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide
CID 112530288
2-pyridin-2-ylethylcarbamothioic S-acid
CID 87074091
1-(4-ethoxyphenyl)-3-(2-pyridin-2-ylethyl)thiourea
CID 8627793
1-(2,4-difluorophenyl)-3-(2-pyridin-2-ylethyl)thiourea
CID 2730114
2-ethyl-3-(3-methylbut-2-enoyl)-N-(2-pyridin-2-ylethyl)-1,3-thiazolidine-4-carboxamide
CID 42749157
1-[amino(pyrrolidin-1-yl)methylidene]-3-(2-pyridin-2-ylethyl)thiourea
CID 57063003
1-(2-chloro-6-methylphenyl)-3-(2-pyridin-2-ylethyl)thiourea
CID 2747452
3,5-dimethyl-N-(2-pyridin-2-ylethyl)piperidine-1-carboxamide
CID 47128142
1,2,3-tris(2-pyridin-2-ylethyl)guanidine
CID 102500512
ethane;2-methyl-N-(2-pyridin-2-ylethyl)propanamide
CID 142112887

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4R)-2,5-dithia-7-azabicyclo[2.2.1]heptan-7-yl]-3-(2-pyridin-2-ylethyl)thiourea?
The IUPAC name of 1-[(1R,4R)-2,5-dithia-7-azabicyclo[2.2.1]heptan-7-yl]-3-(2-pyridin-2-ylethyl)thiourea (CID 11859674) is 1-[(1R,4R)-2,5-dithia-7-azabicyclo[2.2.1]heptan-7-yl]-3-(2-pyridin-2-ylethyl)thiourea.
What is the SMILES notation for 1-[(1R,4R)-2,5-dithia-7-azabicyclo[2.2.1]heptan-7-yl]-3-(2-pyridin-2-ylethyl)thiourea?
The canonical SMILES for 1-[(1R,4R)-2,5-dithia-7-azabicyclo[2.2.1]heptan-7-yl]-3-(2-pyridin-2-ylethyl)thiourea is S=C(NCCc1ccccn1)NN1[C@H]2CS[C@@H]1CS2.
What is the InChIKey of 1-[(1R,4R)-2,5-dithia-7-azabicyclo[2.2.1]heptan-7-yl]-3-(2-pyridin-2-ylethyl)thiourea?
The InChIKey is XPXDSENBLIPMNM-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H16N4S3/c17-12(14-6-4-9-3-1-2-5-13-9)15-16-10-7-18-11(16)8-19-10/h1-3,5,10-11H,4,6-8H2,(H2,14,15,17)/t10-,11-/m1/s1.
What are the key properties of 1-[(1R,4R)-2,5-dithia-7-azabicyclo[2.2.1]heptan-7-yl]-3-(2-pyridin-2-ylethyl)thiourea?
1-[(1R,4R)-2,5-dithia-7-azabicyclo[2.2.1]heptan-7-yl]-3-(2-pyridin-2-ylethyl)thiourea has a molecular weight of 312.49 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4R)-2,5-dithia-7-azabicyclo[2.2.1]heptan-7-yl]-3-(2-pyridin-2-ylethyl)thiourea is sourced from PubChem (CID 11859674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).