N-(5-methylheptan-3-yl)-3,4-dihydro-2H-thiochromen-4-amine

C17H27NS — CID 43740223

IUPACN-(5-methylheptan-3-yl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESCCC(C)CC(CC)NC1CCSc2ccccc21
InChIInChI=1S/C17H27NS/c1-4-13(3)12-14(5-2)18-16-10-11-19-17-9-7-6-8-15(16)17/h6-9,13-14,16,18H,4-5,10-12H2,1-3H3
InChIKeyFYSXJPRDGZWSFQ-UHFFFAOYSA-N
MW277.48 g/mol
LogP5.03
Rot. Bonds6

About N-(5-methylheptan-3-yl)-3,4-dihydro-2H-thiochromen-4-amine

N-(5-methylheptan-3-yl)-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43740223) has the molecular formula C17H27NS and a molecular weight of 277.48 g/mol. Its IUPAC name is N-(5-methylheptan-3-yl)-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-(5-methylheptan-3-yl)-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43740223
Molecular FormulaC17H27NS
Molecular Weight277.48 g/mol
Exact Mass277.19
IUPAC NameN-(5-methylheptan-3-yl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESCCC(C)CC(CC)NC1CCSc2ccccc21
InChIInChI=1S/C17H27NS/c1-4-13(3)12-14(5-2)18-16-10-11-19-17-9-7-6-8-15(16)17/h6-9,13-14,16,18H,4-5,10-12H2,1-3H3
InChIKeyFYSXJPRDGZWSFQ-UHFFFAOYSA-N
XLogP5.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.48
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-phenylbutan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 79008955
N-(1-ethylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 115889817
(2S)-2-(3,4-dihydro-2H-thiochromen-4-ylamino)propan-1-ol
CID 103788965
N-(1-cyclohexylpropyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 63476797
N-pentan-3-yl-2,3-dihydro-1-benzothiophen-3-amine
CID 81302250
N-(2-methylpentyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43740196
N-[1-(1-ethylpiperidin-4-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43740209
2-N-(3,4-dihydro-2H-thiochromen-4-yl)-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 61476759
1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2R)-1-hydroxybutan-2-yl]urea
CID 94027112
(3S)-3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]butanamide
CID 40953266
N-(1-morpholin-4-ylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43675785
3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2-methylpropanenitrile
CID 60658495

Frequently Asked Questions

What is the IUPAC name of N-(5-methylheptan-3-yl)-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-(5-methylheptan-3-yl)-3,4-dihydro-2H-thiochromen-4-amine (CID 43740223) is N-(5-methylheptan-3-yl)-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-(5-methylheptan-3-yl)-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-(5-methylheptan-3-yl)-3,4-dihydro-2H-thiochromen-4-amine is CCC(C)CC(CC)NC1CCSc2ccccc21.
What is the InChIKey of N-(5-methylheptan-3-yl)-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is FYSXJPRDGZWSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NS/c1-4-13(3)12-14(5-2)18-16-10-11-19-17-9-7-6-8-15(16)17/h6-9,13-14,16,18H,4-5,10-12H2,1-3H3.
What are the key properties of N-(5-methylheptan-3-yl)-3,4-dihydro-2H-thiochromen-4-amine?
N-(5-methylheptan-3-yl)-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 277.48 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methylheptan-3-yl)-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43740223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).