N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]-1,4-dithiepan-6-amine

C17H23N3S2 — CID 45178896

IUPACN-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]-1,4-dithiepan-6-amine
SMILESCc1c(C(C)NC2CSCCSC2)cnn1-c1ccccc1
InChIInChI=1S/C17H23N3S2/c1-13(19-15-11-21-8-9-22-12-15)17-10-18-20(14(17)2)16-6-4-3-5-7-16/h3-7,10,13,15,19H,8-9,11-12H2,1-2H3
InChIKeyBCOHDHPOBRQSIT-UHFFFAOYSA-N
MW333.53 g/mol
LogP3.68
Rot. Bonds4

About N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]-1,4-dithiepan-6-amine

N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]-1,4-dithiepan-6-amine (PubChem CID 45178896) has the molecular formula C17H23N3S2 and a molecular weight of 333.53 g/mol. Its IUPAC name is N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]-1,4-dithiepan-6-amine.

Molecular Properties

Compound NameN-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]-1,4-dithiepan-6-amine
PubChem CID45178896
Molecular FormulaC17H23N3S2
Molecular Weight333.53 g/mol
Exact Mass333.13
IUPAC NameN-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]-1,4-dithiepan-6-amine
SMILESCc1c(C(C)NC2CSCCSC2)cnn1-c1ccccc1
InChIInChI=1S/C17H23N3S2/c1-13(19-15-11-21-8-9-22-12-15)17-10-18-20(14(17)2)16-6-4-3-5-7-16/h3-7,10,13,15,19H,8-9,11-12H2,1-2H3
InChIKeyBCOHDHPOBRQSIT-UHFFFAOYSA-N
XLogP3.68
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.53
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]-1,4-dithiepan-6-amine?
The IUPAC name of N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]-1,4-dithiepan-6-amine (CID 45178896) is N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]-1,4-dithiepan-6-amine.
What is the SMILES notation for N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]-1,4-dithiepan-6-amine?
The canonical SMILES for N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]-1,4-dithiepan-6-amine is Cc1c(C(C)NC2CSCCSC2)cnn1-c1ccccc1.
What is the InChIKey of N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]-1,4-dithiepan-6-amine?
The InChIKey is BCOHDHPOBRQSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S2/c1-13(19-15-11-21-8-9-22-12-15)17-10-18-20(14(17)2)16-6-4-3-5-7-16/h3-7,10,13,15,19H,8-9,11-12H2,1-2H3.
What are the key properties of N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]-1,4-dithiepan-6-amine?
N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]-1,4-dithiepan-6-amine has a molecular weight of 333.53 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]-1,4-dithiepan-6-amine is sourced from PubChem (CID 45178896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).