N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1,4-dithiepan-6-amine

C14H23N3S2 — CID 56706517

IUPACN-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1,4-dithiepan-6-amine
SMILESC1CCc2[nH]nc(CNC3CSCCSC3)c2CC1
InChIInChI=1S/C14H23N3S2/c1-2-4-12-13(5-3-1)16-17-14(12)8-15-11-9-18-6-7-19-10-11/h11,15H,1-10H2,(H,16,17)
InChIKeyGOHAMLGBTSEEJW-UHFFFAOYSA-N
MW297.49 g/mol
LogP2.62
Rot. Bonds3

About N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1,4-dithiepan-6-amine

N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1,4-dithiepan-6-amine (PubChem CID 56706517) has the molecular formula C14H23N3S2 and a molecular weight of 297.49 g/mol. Its IUPAC name is N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1,4-dithiepan-6-amine.

Molecular Properties

Compound NameN-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1,4-dithiepan-6-amine
PubChem CID56706517
Molecular FormulaC14H23N3S2
Molecular Weight297.49 g/mol
Exact Mass297.13
IUPAC NameN-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1,4-dithiepan-6-amine
SMILESC1CCc2[nH]nc(CNC3CSCCSC3)c2CC1
InChIInChI=1S/C14H23N3S2/c1-2-4-12-13(5-3-1)16-17-14(12)8-15-11-9-18-6-7-19-10-11/h11,15H,1-10H2,(H,16,17)
InChIKeyGOHAMLGBTSEEJW-UHFFFAOYSA-N
XLogP2.62
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.49
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1,4-dithiepan-6-amine?
The IUPAC name of N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1,4-dithiepan-6-amine (CID 56706517) is N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1,4-dithiepan-6-amine.
What is the SMILES notation for N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1,4-dithiepan-6-amine?
The canonical SMILES for N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1,4-dithiepan-6-amine is C1CCc2[nH]nc(CNC3CSCCSC3)c2CC1.
What is the InChIKey of N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1,4-dithiepan-6-amine?
The InChIKey is GOHAMLGBTSEEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3S2/c1-2-4-12-13(5-3-1)16-17-14(12)8-15-11-9-18-6-7-19-10-11/h11,15H,1-10H2,(H,16,17).
What are the key properties of N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1,4-dithiepan-6-amine?
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1,4-dithiepan-6-amine has a molecular weight of 297.49 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1,4-dithiepan-6-amine is sourced from PubChem (CID 56706517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).