6-chloro-N-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine

C13H14ClN3S — CID 43723370

IUPAC6-chloro-N-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESClc1ccc2c(c1)C(NCc1ccn[nH]1)CCS2
InChIInChI=1S/C13H14ClN3S/c14-9-1-2-13-11(7-9)12(4-6-18-13)15-8-10-3-5-16-17-10/h1-3,5,7,12,15H,4,6,8H2,(H,16,17)
InChIKeyZNGHZRANMRIDOO-UHFFFAOYSA-N
MW279.80 g/mol
LogP3.39
Rot. Bonds3

About 6-chloro-N-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine

6-chloro-N-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43723370) has the molecular formula C13H14ClN3S and a molecular weight of 279.80 g/mol. Its IUPAC name is 6-chloro-N-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-chloro-N-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43723370
Molecular FormulaC13H14ClN3S
Molecular Weight279.80 g/mol
Exact Mass279.06
IUPAC Name6-chloro-N-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESClc1ccc2c(c1)C(NCc1ccn[nH]1)CCS2
InChIInChI=1S/C13H14ClN3S/c14-9-1-2-13-11(7-9)12(4-6-18-13)15-8-10-3-5-16-17-10/h1-3,5,7,12,15H,4,6,8H2,(H,16,17)
InChIKeyZNGHZRANMRIDOO-UHFFFAOYSA-N
XLogP3.39
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.80
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-N-(pyrimidin-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 62747102
6-chloro-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538840
6-chloro-N-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43232488
4-chloro-2-[[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]phenol
CID 43723360
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrazole-5-sulfonamide
CID 102692643
6-chloro-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538839
6-chloro-N-[(2,4-dimethylphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43232503
6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 64541854
6-chloro-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 103787071
6-chloro-N-[[2-(ethoxymethyl)phenyl]methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 112839009
6-chloro-N-(thian-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 115719910
6-chloro-N-[(2,2-dimethylcyclopropyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 114107670

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-chloro-N-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine (CID 43723370) is 6-chloro-N-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-chloro-N-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-chloro-N-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine is Clc1ccc2c(c1)C(NCc1ccn[nH]1)CCS2.
What is the InChIKey of 6-chloro-N-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is ZNGHZRANMRIDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3S/c14-9-1-2-13-11(7-9)12(4-6-18-13)15-8-10-3-5-16-17-10/h1-3,5,7,12,15H,4,6,8H2,(H,16,17).
What are the key properties of 6-chloro-N-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine?
6-chloro-N-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 279.80 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43723370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).