N-(5-chloro-2-pyrazol-1-ylphenyl)-4,4-dimethylthian-3-amine

C16H20ClN3S — CID 79952621

IUPACN-(5-chloro-2-pyrazol-1-ylphenyl)-4,4-dimethylthian-3-amine
SMILESCC1(C)CCSCC1Nc1cc(Cl)ccc1-n1cccn1
InChIInChI=1S/C16H20ClN3S/c1-16(2)6-9-21-11-15(16)19-13-10-12(17)4-5-14(13)20-8-3-7-18-20/h3-5,7-8,10,15,19H,6,9,11H2,1-2H3
InChIKeyKQDFJZFIOFUHGQ-UHFFFAOYSA-N
MW321.88 g/mol
LogP4.47
Rot. Bonds3

About N-(5-chloro-2-pyrazol-1-ylphenyl)-4,4-dimethylthian-3-amine

N-(5-chloro-2-pyrazol-1-ylphenyl)-4,4-dimethylthian-3-amine (PubChem CID 79952621) has the molecular formula C16H20ClN3S and a molecular weight of 321.88 g/mol. Its IUPAC name is N-(5-chloro-2-pyrazol-1-ylphenyl)-4,4-dimethylthian-3-amine.

Molecular Properties

Compound NameN-(5-chloro-2-pyrazol-1-ylphenyl)-4,4-dimethylthian-3-amine
PubChem CID79952621
Molecular FormulaC16H20ClN3S
Molecular Weight321.88 g/mol
Exact Mass321.11
IUPAC NameN-(5-chloro-2-pyrazol-1-ylphenyl)-4,4-dimethylthian-3-amine
SMILESCC1(C)CCSCC1Nc1cc(Cl)ccc1-n1cccn1
InChIInChI=1S/C16H20ClN3S/c1-16(2)6-9-21-11-15(16)19-13-10-12(17)4-5-14(13)20-8-3-7-18-20/h3-5,7-8,10,15,19H,6,9,11H2,1-2H3
InChIKeyKQDFJZFIOFUHGQ-UHFFFAOYSA-N
XLogP4.47
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.88
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyrazol-1-ylphenyl)-4,4-dimethylthian-3-amine?
The IUPAC name of N-(5-chloro-2-pyrazol-1-ylphenyl)-4,4-dimethylthian-3-amine (CID 79952621) is N-(5-chloro-2-pyrazol-1-ylphenyl)-4,4-dimethylthian-3-amine.
What is the SMILES notation for N-(5-chloro-2-pyrazol-1-ylphenyl)-4,4-dimethylthian-3-amine?
The canonical SMILES for N-(5-chloro-2-pyrazol-1-ylphenyl)-4,4-dimethylthian-3-amine is CC1(C)CCSCC1Nc1cc(Cl)ccc1-n1cccn1.
What is the InChIKey of N-(5-chloro-2-pyrazol-1-ylphenyl)-4,4-dimethylthian-3-amine?
The InChIKey is KQDFJZFIOFUHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3S/c1-16(2)6-9-21-11-15(16)19-13-10-12(17)4-5-14(13)20-8-3-7-18-20/h3-5,7-8,10,15,19H,6,9,11H2,1-2H3.
What are the key properties of N-(5-chloro-2-pyrazol-1-ylphenyl)-4,4-dimethylthian-3-amine?
N-(5-chloro-2-pyrazol-1-ylphenyl)-4,4-dimethylthian-3-amine has a molecular weight of 321.88 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyrazol-1-ylphenyl)-4,4-dimethylthian-3-amine is sourced from PubChem (CID 79952621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).