3-cyclooctyl-1-(pyridin-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea

C20H27N3S2 — CID 17065699

IUPAC3-cyclooctyl-1-(pyridin-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESS=C(NC1CCCCCCC1)N(Cc1ccccn1)Cc1cccs1
InChIInChI=1S/C20H27N3S2/c24-20(22-17-9-4-2-1-3-5-10-17)23(16-19-12-8-14-25-19)15-18-11-6-7-13-21-18/h6-8,11-14,17H,1-5,9-10,15-16H2,(H,22,24)
InChIKeyZSPFZFPEMHUXKQ-UHFFFAOYSA-N
MW373.59 g/mol
LogP5.13
Rot. Bonds5

About 3-cyclooctyl-1-(pyridin-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea

3-cyclooctyl-1-(pyridin-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 17065699) has the molecular formula C20H27N3S2 and a molecular weight of 373.59 g/mol. Its IUPAC name is 3-cyclooctyl-1-(pyridin-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-cyclooctyl-1-(pyridin-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID17065699
Molecular FormulaC20H27N3S2
Molecular Weight373.59 g/mol
Exact Mass373.16
IUPAC Name3-cyclooctyl-1-(pyridin-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESS=C(NC1CCCCCCC1)N(Cc1ccccn1)Cc1cccs1
InChIInChI=1S/C20H27N3S2/c24-20(22-17-9-4-2-1-3-5-10-17)23(16-19-12-8-14-25-19)15-18-11-6-7-13-21-18/h6-8,11-14,17H,1-5,9-10,15-16H2,(H,22,24)
InChIKeyZSPFZFPEMHUXKQ-UHFFFAOYSA-N
XLogP5.13
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.59
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-cyclooctyl-1-cyclopropyl-1-(thiophen-2-ylmethyl)thiourea
CID 17065604
3-cyclooctyl-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea
CID 17065733
3-cyclopropyl-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 9284117
2-[acetyl(pyridin-2-ylmethyl)amino]-N-cycloheptylacetamide
CID 113163426
3-cyclopropyl-1-methyl-1-(thiophen-2-ylmethyl)thiourea
CID 115570921
3-cyclohexyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 1141375
3-cyclopentyl-1-methyl-1-(1-thiophen-2-ylpropan-2-yl)thiourea
CID 116509360
1-cyclopentyl-3-(pyridin-2-ylmethyl)thiourea
CID 19686556
1-benzyl-3-cyclohexyl-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 8727561
3-[acetyl(pyridin-2-ylmethyl)amino]-N-cycloheptylpropanamide
CID 113120220
3-(1-adamantyl)-1,1-bis(pyridin-2-ylmethyl)thiourea
CID 23736254
1-benzyl-3-cyclooctyl-1-(pyridin-3-ylmethyl)thiourea
CID 17065496

Frequently Asked Questions

What is the IUPAC name of 3-cyclooctyl-1-(pyridin-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-cyclooctyl-1-(pyridin-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea (CID 17065699) is 3-cyclooctyl-1-(pyridin-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-cyclooctyl-1-(pyridin-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-cyclooctyl-1-(pyridin-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea is S=C(NC1CCCCCCC1)N(Cc1ccccn1)Cc1cccs1.
What is the InChIKey of 3-cyclooctyl-1-(pyridin-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is ZSPFZFPEMHUXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3S2/c24-20(22-17-9-4-2-1-3-5-10-17)23(16-19-12-8-14-25-19)15-18-11-6-7-13-21-18/h6-8,11-14,17H,1-5,9-10,15-16H2,(H,22,24).
What are the key properties of 3-cyclooctyl-1-(pyridin-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea?
3-cyclooctyl-1-(pyridin-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 373.59 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclooctyl-1-(pyridin-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 17065699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).