N-(5-chloro-2-pyrazol-1-ylphenyl)-1,1-dioxothian-4-amine

C14H16ClN3O2S — CID 60944184

IUPACN-(5-chloro-2-pyrazol-1-ylphenyl)-1,1-dioxothian-4-amine
SMILESO=S1(=O)CCC(Nc2cc(Cl)ccc2-n2cccn2)CC1
InChIInChI=1S/C14H16ClN3O2S/c15-11-2-3-14(18-7-1-6-16-18)13(10-11)17-12-4-8-21(19,20)9-5-12/h1-3,6-7,10,12,17H,4-5,8-9H2
InChIKeyOPSXUEMORWEJSF-UHFFFAOYSA-N
MW325.82 g/mol
LogP2.51
Rot. Bonds3

About N-(5-chloro-2-pyrazol-1-ylphenyl)-1,1-dioxothian-4-amine

N-(5-chloro-2-pyrazol-1-ylphenyl)-1,1-dioxothian-4-amine (PubChem CID 60944184) has the molecular formula C14H16ClN3O2S and a molecular weight of 325.82 g/mol. Its IUPAC name is N-(5-chloro-2-pyrazol-1-ylphenyl)-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-(5-chloro-2-pyrazol-1-ylphenyl)-1,1-dioxothian-4-amine
PubChem CID60944184
Molecular FormulaC14H16ClN3O2S
Molecular Weight325.82 g/mol
Exact Mass325.07
IUPAC NameN-(5-chloro-2-pyrazol-1-ylphenyl)-1,1-dioxothian-4-amine
SMILESO=S1(=O)CCC(Nc2cc(Cl)ccc2-n2cccn2)CC1
InChIInChI=1S/C14H16ClN3O2S/c15-11-2-3-14(18-7-1-6-16-18)13(10-11)17-12-4-8-21(19,20)9-5-12/h1-3,6-7,10,12,17H,4-5,8-9H2
InChIKeyOPSXUEMORWEJSF-UHFFFAOYSA-N
XLogP2.51
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyrazol-1-ylphenyl)-1,1-dioxothian-4-amine?
The IUPAC name of N-(5-chloro-2-pyrazol-1-ylphenyl)-1,1-dioxothian-4-amine (CID 60944184) is N-(5-chloro-2-pyrazol-1-ylphenyl)-1,1-dioxothian-4-amine.
What is the SMILES notation for N-(5-chloro-2-pyrazol-1-ylphenyl)-1,1-dioxothian-4-amine?
The canonical SMILES for N-(5-chloro-2-pyrazol-1-ylphenyl)-1,1-dioxothian-4-amine is O=S1(=O)CCC(Nc2cc(Cl)ccc2-n2cccn2)CC1.
What is the InChIKey of N-(5-chloro-2-pyrazol-1-ylphenyl)-1,1-dioxothian-4-amine?
The InChIKey is OPSXUEMORWEJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2S/c15-11-2-3-14(18-7-1-6-16-18)13(10-11)17-12-4-8-21(19,20)9-5-12/h1-3,6-7,10,12,17H,4-5,8-9H2.
What are the key properties of N-(5-chloro-2-pyrazol-1-ylphenyl)-1,1-dioxothian-4-amine?
N-(5-chloro-2-pyrazol-1-ylphenyl)-1,1-dioxothian-4-amine has a molecular weight of 325.82 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyrazol-1-ylphenyl)-1,1-dioxothian-4-amine is sourced from PubChem (CID 60944184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).