6-chloro-N-(3-cyclopentylpropyl)-3,4-dihydro-2H-thiochromen-4-amine

C17H24ClNS — CID 106008850

IUPAC6-chloro-N-(3-cyclopentylpropyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESClc1ccc2c(c1)C(NCCCC1CCCC1)CCS2
InChIInChI=1S/C17H24ClNS/c18-14-7-8-17-15(12-14)16(9-11-20-17)19-10-3-6-13-4-1-2-5-13/h7-8,12-13,16,19H,1-6,9-11H2
InChIKeyIJSGNXQCMKYZEG-UHFFFAOYSA-N
MW309.91 g/mol
LogP5.44
Rot. Bonds5

About 6-chloro-N-(3-cyclopentylpropyl)-3,4-dihydro-2H-thiochromen-4-amine

6-chloro-N-(3-cyclopentylpropyl)-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 106008850) has the molecular formula C17H24ClNS and a molecular weight of 309.91 g/mol. Its IUPAC name is 6-chloro-N-(3-cyclopentylpropyl)-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-chloro-N-(3-cyclopentylpropyl)-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID106008850
Molecular FormulaC17H24ClNS
Molecular Weight309.91 g/mol
Exact Mass309.13
IUPAC Name6-chloro-N-(3-cyclopentylpropyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESClc1ccc2c(c1)C(NCCCC1CCCC1)CCS2
InChIInChI=1S/C17H24ClNS/c18-14-7-8-17-15(12-14)16(9-11-20-17)19-10-3-6-13-4-1-2-5-13/h7-8,12-13,16,19H,1-6,9-11H2
InChIKeyIJSGNXQCMKYZEG-UHFFFAOYSA-N
XLogP5.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.91
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538839
6-chloro-N-(3-propan-2-yloxypropyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43771391
6-chloro-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538840
6-chloro-N-(2-phenylethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43232508
3-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]propanamide
CID 43232911
6-chloro-N-(thian-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 115719910
3-[2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethylsulfanyl]propan-1-ol
CID 103781944
2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethylurea
CID 83111726
6-chloro-N-[(4-methylcyclohexyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 63464061
2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-N,N-dimethylethanesulfonamide
CID 106335886
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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(3-cyclopentylpropyl)-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-chloro-N-(3-cyclopentylpropyl)-3,4-dihydro-2H-thiochromen-4-amine (CID 106008850) is 6-chloro-N-(3-cyclopentylpropyl)-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-chloro-N-(3-cyclopentylpropyl)-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-chloro-N-(3-cyclopentylpropyl)-3,4-dihydro-2H-thiochromen-4-amine is Clc1ccc2c(c1)C(NCCCC1CCCC1)CCS2.
What is the InChIKey of 6-chloro-N-(3-cyclopentylpropyl)-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is IJSGNXQCMKYZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNS/c18-14-7-8-17-15(12-14)16(9-11-20-17)19-10-3-6-13-4-1-2-5-13/h7-8,12-13,16,19H,1-6,9-11H2.
What are the key properties of 6-chloro-N-(3-cyclopentylpropyl)-3,4-dihydro-2H-thiochromen-4-amine?
6-chloro-N-(3-cyclopentylpropyl)-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 309.91 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3-cyclopentylpropyl)-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 106008850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).