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

C15H20ClNS2 — CID 115719910

IUPAC6-chloro-N-(thian-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESClc1ccc2c(c1)C(NCC1CCSCC1)CCS2
InChIInChI=1S/C15H20ClNS2/c16-12-1-2-15-13(9-12)14(5-8-19-15)17-10-11-3-6-18-7-4-11/h1-2,9,11,14,17H,3-8,10H2
InChIKeyPQDJIRVXDJBOMK-UHFFFAOYSA-N
MW313.92 g/mol
LogP4.61
Rot. Bonds3

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

6-chloro-N-(thian-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 115719910) has the molecular formula C15H20ClNS2 and a molecular weight of 313.92 g/mol. Its IUPAC name is 6-chloro-N-(thian-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-chloro-N-(thian-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID115719910
Molecular FormulaC15H20ClNS2
Molecular Weight313.92 g/mol
Exact Mass313.07
IUPAC Name6-chloro-N-(thian-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESClc1ccc2c(c1)C(NCC1CCSCC1)CCS2
InChIInChI=1S/C15H20ClNS2/c16-12-1-2-15-13(9-12)14(5-8-19-15)17-10-11-3-6-18-7-4-11/h1-2,9,11,14,17H,3-8,10H2
InChIKeyPQDJIRVXDJBOMK-UHFFFAOYSA-N
XLogP4.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.92
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-N-[(4-methylcyclohexyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 63464061
6-chloro-N-(cyclohex-3-en-1-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43232515
6-chloro-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538840
6-chloro-N-[(2,2-dimethylcyclopropyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 114107670
6-chloro-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538839
6-chloro-N-(3-cyclopentylpropyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 106008850
6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 81043114
4-chloro-2-[[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]phenol
CID 43723360
6-chloro-N-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43232488
1-[[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]cyclopentan-1-ol
CID 65105744
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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(thian-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-chloro-N-(thian-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine (CID 115719910) is 6-chloro-N-(thian-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-chloro-N-(thian-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-chloro-N-(thian-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine is Clc1ccc2c(c1)C(NCC1CCSCC1)CCS2.
What is the InChIKey of 6-chloro-N-(thian-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is PQDJIRVXDJBOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNS2/c16-12-1-2-15-13(9-12)14(5-8-19-15)17-10-11-3-6-18-7-4-11/h1-2,9,11,14,17H,3-8,10H2.
What are the key properties of 6-chloro-N-(thian-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine?
6-chloro-N-(thian-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 313.92 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(thian-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 115719910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).