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

C12H19N3S2 — CID 56711807

IUPACN-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-1,4-dithiepan-6-amine
SMILESC1Cc2[nH]nc(CNC3CSCCSC3)c2C1
InChIInChI=1S/C12H19N3S2/c1-2-10-11(3-1)14-15-12(10)6-13-9-7-16-4-5-17-8-9/h9,13H,1-8H2,(H,14,15)
InChIKeyVFGSHDTZKMDHMK-UHFFFAOYSA-N
MW269.44 g/mol
LogP1.84
Rot. Bonds3

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

N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-1,4-dithiepan-6-amine (PubChem CID 56711807) has the molecular formula C12H19N3S2 and a molecular weight of 269.44 g/mol. Its IUPAC name is N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-1,4-dithiepan-6-amine.

Molecular Properties

Compound NameN-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-1,4-dithiepan-6-amine
PubChem CID56711807
Molecular FormulaC12H19N3S2
Molecular Weight269.44 g/mol
Exact Mass269.10
IUPAC NameN-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-1,4-dithiepan-6-amine
SMILESC1Cc2[nH]nc(CNC3CSCCSC3)c2C1
InChIInChI=1S/C12H19N3S2/c1-2-10-11(3-1)14-15-12(10)6-13-9-7-16-4-5-17-8-9/h9,13H,1-8H2,(H,14,15)
InChIKeyVFGSHDTZKMDHMK-UHFFFAOYSA-N
XLogP1.84
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.44
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)cyclopropanamine
CID 62113034
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-2,3-dihydro-1H-inden-2-amine
CID 131922629
2-fluoro-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)cyclopentan-1-amine
CID 126857834
N-methyl-1-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanamine
CID 3157469
4,5,6,7-tetrahydro-1H-indazol-3-ylmethanamine
CID 3163200
(2S)-2-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)propane-1,2-diamine
CID 104867885
3-(2,2-dimethylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole
CID 59453579
2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)acetic acid
CID 21258059
3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1-thiomorpholin-4-ylpropan-1-one
CID 74240901
N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 121497108
N-(1,3-thiazol-4-ylmethyl)-1,4-dithiepan-6-amine
CID 122557869
1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea
CID 126450386

Frequently Asked Questions

What is the IUPAC name of N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-1,4-dithiepan-6-amine?
The IUPAC name of N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-1,4-dithiepan-6-amine (CID 56711807) is N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-1,4-dithiepan-6-amine.
What is the SMILES notation for N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-1,4-dithiepan-6-amine?
The canonical SMILES for N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-1,4-dithiepan-6-amine is C1Cc2[nH]nc(CNC3CSCCSC3)c2C1.
What is the InChIKey of N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-1,4-dithiepan-6-amine?
The InChIKey is VFGSHDTZKMDHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S2/c1-2-10-11(3-1)14-15-12(10)6-13-9-7-16-4-5-17-8-9/h9,13H,1-8H2,(H,14,15).
What are the key properties of N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-1,4-dithiepan-6-amine?
N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-1,4-dithiepan-6-amine has a molecular weight of 269.44 g/mol, XLogP of 1.84, 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-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-1,4-dithiepan-6-amine is sourced from PubChem (CID 56711807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).