N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine

C10H17N3S — CID 62871633

IUPACN-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine
SMILESCc1[nH]ncc1CNC1CCCSC1
InChIInChI=1S/C10H17N3S/c1-8-9(6-12-13-8)5-11-10-3-2-4-14-7-10/h6,10-11H,2-5,7H2,1H3,(H,12,13)
InChIKeyQHAUOHCITQMMJX-UHFFFAOYSA-N
MW211.33 g/mol
LogP1.70
Rot. Bonds3

About N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine

N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine (PubChem CID 62871633) has the molecular formula C10H17N3S and a molecular weight of 211.33 g/mol. Its IUPAC name is N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine.

Molecular Properties

Compound NameN-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine
PubChem CID62871633
Molecular FormulaC10H17N3S
Molecular Weight211.33 g/mol
Exact Mass211.11
IUPAC NameN-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine
SMILESCc1[nH]ncc1CNC1CCCSC1
InChIInChI=1S/C10H17N3S/c1-8-9(6-12-13-8)5-11-10-3-2-4-14-7-10/h6,10-11H,2-5,7H2,1H3,(H,12,13)
InChIKeyQHAUOHCITQMMJX-UHFFFAOYSA-N
XLogP1.70
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thian-3-amine
CID 86787581
(3R)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thian-3-amine
CID 97877588
(3S)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]thian-3-amine
CID 97877589
2-[[5-(2-aminoethylsulfanylmethyl)-1H-pyrazol-4-yl]methylsulfanyl]ethanamine
CID 20567838
N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 23005757
2-Methyl-N-((3-methyl-1h-pyrazol-4-yl)methyl)propan-2-amine
CID 43663420
N-((3-Methyl-1H-pyrazol-4-yl)methyl)propan-1-amine
CID 43663421
4-N-[(5-methyl-1H-pyrazol-4-yl)methyl]cyclohexane-1,4-diamine
CID 62319969
1-methyl-3-[2-[[4-[2-(methylcarbamothioylamino)ethylsulfanylmethyl]-1H-pyrazol-5-yl]methylsulfanyl]ethyl]thiourea
CID 88759911
(4-methyl-1H-pyrazol-5-yl)-(piperidin-1-ylamino)methanethiol
CID 91344289
5-methyl-4-(methylsulfanylmethyl)-1H-pyrazole
CID 123858983
4-ethyl-5-(ethylsulfanylmethyl)-1H-pyrazole
CID 129314725

Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine?
The IUPAC name of N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine (CID 62871633) is N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine.
What is the SMILES notation for N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine?
The canonical SMILES for N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine is Cc1[nH]ncc1CNC1CCCSC1.
What is the InChIKey of N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine?
The InChIKey is QHAUOHCITQMMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3S/c1-8-9(6-12-13-8)5-11-10-3-2-4-14-7-10/h6,10-11H,2-5,7H2,1H3,(H,12,13).
What are the key properties of N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine?
N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine has a molecular weight of 211.33 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine is sourced from PubChem (CID 62871633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).