6-chloro-N-[(1-ethylcyclopropyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine

C15H20ClNS — CID 114099597

IUPAC6-chloro-N-[(1-ethylcyclopropyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCCC1(CNC2CCSc3ccc(Cl)cc32)CC1
InChIInChI=1S/C15H20ClNS/c1-2-15(6-7-15)10-17-13-5-8-18-14-4-3-11(16)9-12(13)14/h3-4,9,13,17H,2,5-8,10H2,1H3
InChIKeyVOBMRMVTTSDYTR-UHFFFAOYSA-N
MW281.85 g/mol
LogP4.66
Rot. Bonds4

About 6-chloro-N-[(1-ethylcyclopropyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine

6-chloro-N-[(1-ethylcyclopropyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 114099597) has the molecular formula C15H20ClNS and a molecular weight of 281.85 g/mol. Its IUPAC name is 6-chloro-N-[(1-ethylcyclopropyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-chloro-N-[(1-ethylcyclopropyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID114099597
Molecular FormulaC15H20ClNS
Molecular Weight281.85 g/mol
Exact Mass281.10
IUPAC Name6-chloro-N-[(1-ethylcyclopropyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCCC1(CNC2CCSc3ccc(Cl)cc32)CC1
InChIInChI=1S/C15H20ClNS/c1-2-15(6-7-15)10-17-13-5-8-18-14-4-3-11(16)9-12(13)14/h3-4,9,13,17H,2,5-8,10H2,1H3
InChIKeyVOBMRMVTTSDYTR-UHFFFAOYSA-N
XLogP4.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.85
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-chloro-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538840
6-chloro-N-[[1-(dimethylamino)cyclopentyl]methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 83108033
1-[[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]cyclopentan-1-ol
CID 65105744
6-chloro-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538839
6-chloro-N-[(2,2-dimethylcyclopropyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 114107670
1-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-ethylpentan-2-ol
CID 103783037
6-chloro-N-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43232488
6-chloro-N-[(4-methylcyclohexyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 63464061
6-chloro-N-(2-phenylethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43232508
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
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-[(1-ethylcyclopropyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-chloro-N-[(1-ethylcyclopropyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 114099597) is 6-chloro-N-[(1-ethylcyclopropyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-chloro-N-[(1-ethylcyclopropyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-chloro-N-[(1-ethylcyclopropyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is CCC1(CNC2CCSc3ccc(Cl)cc32)CC1.
What is the InChIKey of 6-chloro-N-[(1-ethylcyclopropyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is VOBMRMVTTSDYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNS/c1-2-15(6-7-15)10-17-13-5-8-18-14-4-3-11(16)9-12(13)14/h3-4,9,13,17H,2,5-8,10H2,1H3.
What are the key properties of 6-chloro-N-[(1-ethylcyclopropyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
6-chloro-N-[(1-ethylcyclopropyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 281.85 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(1-ethylcyclopropyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 114099597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).