(4S)-6-chloro-N-[(2R)-4-(1,2,4-triazol-1-yl)butan-2-yl]-3,4-dihydro-2H-thiochromen-4-amine

C15H19ClN4S — CID 97230812

IUPAC(4S)-6-chloro-N-[(2R)-4-(1,2,4-triazol-1-yl)butan-2-yl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESC[C@H](CCn1cncn1)N[C@H]1CCSc2ccc(Cl)cc21
InChIInChI=1S/C15H19ClN4S/c1-11(4-6-20-10-17-9-18-20)19-14-5-7-21-15-3-2-12(16)8-13(14)15/h2-3,8-11,14,19H,4-7H2,1H3/t11-,14+/m1/s1
InChIKeyIRRGBWPQHMTZHE-RISCZKNCSA-N
MW322.87 g/mol
LogP3.54
Rot. Bonds5

About (4S)-6-chloro-N-[(2R)-4-(1,2,4-triazol-1-yl)butan-2-yl]-3,4-dihydro-2H-thiochromen-4-amine

(4S)-6-chloro-N-[(2R)-4-(1,2,4-triazol-1-yl)butan-2-yl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 97230812) has the molecular formula C15H19ClN4S and a molecular weight of 322.87 g/mol. Its IUPAC name is (4S)-6-chloro-N-[(2R)-4-(1,2,4-triazol-1-yl)butan-2-yl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name(4S)-6-chloro-N-[(2R)-4-(1,2,4-triazol-1-yl)butan-2-yl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID97230812
Molecular FormulaC15H19ClN4S
Molecular Weight322.87 g/mol
Exact Mass322.10
IUPAC Name(4S)-6-chloro-N-[(2R)-4-(1,2,4-triazol-1-yl)butan-2-yl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESC[C@H](CCn1cncn1)N[C@H]1CCSc2ccc(Cl)cc21
InChIInChI=1S/C15H19ClN4S/c1-11(4-6-20-10-17-9-18-20)19-14-5-7-21-15-3-2-12(16)8-13(14)15/h2-3,8-11,14,19H,4-7H2,1H3/t11-,14+/m1/s1
InChIKeyIRRGBWPQHMTZHE-RISCZKNCSA-N
XLogP3.54
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.87
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-N-(1-imidazol-1-ylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43791978
6-chloro-N-(1-methylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 64629732
(2R)-N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-(1,2,4-triazol-1-yl)propanamide
CID 37001648
6-chloro-N-(3-methylbutan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43723344
6-chloro-N-(3,3-dimethylbutan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 113457741
6-chloro-N-(2-methylpentan-3-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43786670
6-chloro-N-hex-1-yn-3-yl-3,4-dihydro-2H-thiochromen-4-amine
CID 114160918
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-1,2,5-trimethylpiperidin-4-amine
CID 43723369
6-chloro-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538840
6-chloro-N-pent-1-yn-3-yl-3,4-dihydro-2H-thiochromen-4-amine
CID 114160681
2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-N-propan-2-ylpropanamide
CID 115575495
6-chloro-N-[1-(2-methylphenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43723345

Frequently Asked Questions

What is the IUPAC name of (4S)-6-chloro-N-[(2R)-4-(1,2,4-triazol-1-yl)butan-2-yl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of (4S)-6-chloro-N-[(2R)-4-(1,2,4-triazol-1-yl)butan-2-yl]-3,4-dihydro-2H-thiochromen-4-amine (CID 97230812) is (4S)-6-chloro-N-[(2R)-4-(1,2,4-triazol-1-yl)butan-2-yl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for (4S)-6-chloro-N-[(2R)-4-(1,2,4-triazol-1-yl)butan-2-yl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for (4S)-6-chloro-N-[(2R)-4-(1,2,4-triazol-1-yl)butan-2-yl]-3,4-dihydro-2H-thiochromen-4-amine is C[C@H](CCn1cncn1)N[C@H]1CCSc2ccc(Cl)cc21.
What is the InChIKey of (4S)-6-chloro-N-[(2R)-4-(1,2,4-triazol-1-yl)butan-2-yl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is IRRGBWPQHMTZHE-RISCZKNCSA-N. The full InChI is InChI=1S/C15H19ClN4S/c1-11(4-6-20-10-17-9-18-20)19-14-5-7-21-15-3-2-12(16)8-13(14)15/h2-3,8-11,14,19H,4-7H2,1H3/t11-,14+/m1/s1.
What are the key properties of (4S)-6-chloro-N-[(2R)-4-(1,2,4-triazol-1-yl)butan-2-yl]-3,4-dihydro-2H-thiochromen-4-amine?
(4S)-6-chloro-N-[(2R)-4-(1,2,4-triazol-1-yl)butan-2-yl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 322.87 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-chloro-N-[(2R)-4-(1,2,4-triazol-1-yl)butan-2-yl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 97230812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).