N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylthian-4-amine

C14H25N3S — CID 91838453

IUPACN-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylthian-4-amine
SMILESCc1n[nH]c(C)c1CCCN(C)C1CCSCC1
InChIInChI=1S/C14H25N3S/c1-11-14(12(2)16-15-11)5-4-8-17(3)13-6-9-18-10-7-13/h13H,4-10H2,1-3H3,(H,15,16)
InChIKeySHSAUBIZFMUVCN-UHFFFAOYSA-N
MW267.44 g/mol
LogP2.79
Rot. Bonds5

About N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylthian-4-amine

N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylthian-4-amine (PubChem CID 91838453) has the molecular formula C14H25N3S and a molecular weight of 267.44 g/mol. Its IUPAC name is N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylthian-4-amine.

Molecular Properties

Compound NameN-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylthian-4-amine
PubChem CID91838453
Molecular FormulaC14H25N3S
Molecular Weight267.44 g/mol
Exact Mass267.18
IUPAC NameN-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylthian-4-amine
SMILESCc1n[nH]c(C)c1CCCN(C)C1CCSCC1
InChIInChI=1S/C14H25N3S/c1-11-14(12(2)16-15-11)5-4-8-17(3)13-6-9-18-10-7-13/h13H,4-10H2,1-3H3,(H,15,16)
InChIKeySHSAUBIZFMUVCN-UHFFFAOYSA-N
XLogP2.79
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylthian-4-amine?
The IUPAC name of N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylthian-4-amine (CID 91838453) is N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylthian-4-amine.
What is the SMILES notation for N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylthian-4-amine?
The canonical SMILES for N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylthian-4-amine is Cc1n[nH]c(C)c1CCCN(C)C1CCSCC1.
What is the InChIKey of N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylthian-4-amine?
The InChIKey is SHSAUBIZFMUVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3S/c1-11-14(12(2)16-15-11)5-4-8-17(3)13-6-9-18-10-7-13/h13H,4-10H2,1-3H3,(H,15,16).
What are the key properties of N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylthian-4-amine?
N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylthian-4-amine has a molecular weight of 267.44 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylthian-4-amine is sourced from PubChem (CID 91838453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).