N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-thia-9-azaspiro[4.5]dec-8-en-8-amine

C14H22N4S — CID 112671224

IUPACN-[(1,3-dimethylpyrazol-4-yl)methyl]-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
SMILESCc1nn(C)cc1CNC1=NCC2(CCCC2)CS1
InChIInChI=1S/C14H22N4S/c1-11-12(8-18(2)17-11)7-15-13-16-9-14(10-19-13)5-3-4-6-14/h8H,3-7,9-10H2,1-2H3,(H,15,16)
InChIKeySBXFJZNCLUGZFW-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.48
Rot. Bonds2

About N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-thia-9-azaspiro[4.5]dec-8-en-8-amine

N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-thia-9-azaspiro[4.5]dec-8-en-8-amine (PubChem CID 112671224) has the molecular formula C14H22N4S and a molecular weight of 278.42 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-thia-9-azaspiro[4.5]dec-8-en-8-amine.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
PubChem CID112671224
Molecular FormulaC14H22N4S
Molecular Weight278.42 g/mol
Exact Mass278.16
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
SMILESCc1nn(C)cc1CNC1=NCC2(CCCC2)CS1
InChIInChI=1S/C14H22N4S/c1-11-12(8-18(2)17-11)7-15-13-16-9-14(10-19-13)5-3-4-6-14/h8H,3-7,9-10H2,1-2H3,(H,15,16)
InChIKeySBXFJZNCLUGZFW-UHFFFAOYSA-N
XLogP2.48
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1,3-dimethylpyrazol-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 112671215
N-[(4-methyl-3-pyridinyl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 114956901
N-[(2-chlorophenyl)methyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967585
2-N,2-N,2-trimethyl-1-N-(7-thia-9-azaspiro[4.5]dec-8-en-8-yl)propane-1,2-diamine
CID 113294236
N-[(3-chlorophenyl)methyl]-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
CID 115361550
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydropyridin-6-amine
CID 112668996
N-(4-imidazol-1-ylbutyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967819
N-[(1-ethylpyrrolidin-3-yl)methyl]-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
CID 115361289
N-[(4-methylmorpholin-2-yl)methyl]-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
CID 115361756
5-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 112671804
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-methylpyrazol-4-amine;hydrochloride
CID 126963966
6-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 82995174

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-thia-9-azaspiro[4.5]dec-8-en-8-amine?
The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-thia-9-azaspiro[4.5]dec-8-en-8-amine (CID 112671224) is N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-thia-9-azaspiro[4.5]dec-8-en-8-amine.
What is the SMILES notation for N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-thia-9-azaspiro[4.5]dec-8-en-8-amine?
The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-thia-9-azaspiro[4.5]dec-8-en-8-amine is Cc1nn(C)cc1CNC1=NCC2(CCCC2)CS1.
What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-thia-9-azaspiro[4.5]dec-8-en-8-amine?
The InChIKey is SBXFJZNCLUGZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4S/c1-11-12(8-18(2)17-11)7-15-13-16-9-14(10-19-13)5-3-4-6-14/h8H,3-7,9-10H2,1-2H3,(H,15,16).
What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-thia-9-azaspiro[4.5]dec-8-en-8-amine?
N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-thia-9-azaspiro[4.5]dec-8-en-8-amine has a molecular weight of 278.42 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-thia-9-azaspiro[4.5]dec-8-en-8-amine is sourced from PubChem (CID 112671224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).