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

C13H23N3S — CID 50974668

IUPACN-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]thian-4-amine
SMILESCCCc1cc(CN(C)C2CCSCC2)[nH]n1
InChIInChI=1S/C13H23N3S/c1-3-4-11-9-12(15-14-11)10-16(2)13-5-7-17-8-6-13/h9,13H,3-8,10H2,1-2H3,(H,14,15)
InChIKeyBOAUVDLVZBGWCN-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.69
Rot. Bonds5

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

N-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]thian-4-amine (PubChem CID 50974668) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is N-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]thian-4-amine.

Molecular Properties

Compound NameN-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]thian-4-amine
PubChem CID50974668
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC NameN-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]thian-4-amine
SMILESCCCc1cc(CN(C)C2CCSCC2)[nH]n1
InChIInChI=1S/C13H23N3S/c1-3-4-11-9-12(15-14-11)10-16(2)13-5-7-17-8-6-13/h9,13H,3-8,10H2,1-2H3,(H,14,15)
InChIKeyBOAUVDLVZBGWCN-UHFFFAOYSA-N
XLogP2.69
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]thian-4-amine?
The IUPAC name of N-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]thian-4-amine (CID 50974668) is N-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]thian-4-amine.
What is the SMILES notation for N-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]thian-4-amine?
The canonical SMILES for N-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]thian-4-amine is CCCc1cc(CN(C)C2CCSCC2)[nH]n1.
What is the InChIKey of N-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]thian-4-amine?
The InChIKey is BOAUVDLVZBGWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-3-4-11-9-12(15-14-11)10-16(2)13-5-7-17-8-6-13/h9,13H,3-8,10H2,1-2H3,(H,14,15).
What are the key properties of N-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]thian-4-amine?
N-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]thian-4-amine has a molecular weight of 253.41 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]thian-4-amine is sourced from PubChem (CID 50974668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).