1-(1,2-dimethyl-5,6-dihydro-1H-isothiochromen-2-yl)-N-prop-1-en-2-ylheptan-4-amine

C21H35NS — CID 166689151

IUPAC1-(1,2-dimethyl-5,6-dihydro-1H-isothiochromen-2-yl)-N-prop-1-en-2-ylheptan-4-amine
SMILESC=C(C)NC(CCC)CCCS1(C)C=CC2=C(C=CCC2)C1C
InChIInChI=1S/C21H35NS/c1-6-10-20(22-17(2)3)12-9-15-23(5)16-14-19-11-7-8-13-21(19)18(23)4/h8,13-14,16,18,20,22H,2,6-7,9-12,15H2,1,3-5H3
InChIKeySIHKRGSTAPEXEF-UHFFFAOYSA-N
MW333.59 g/mol
LogP6.06
Rot. Bonds8

About 1-(1,2-dimethyl-5,6-dihydro-1H-isothiochromen-2-yl)-N-prop-1-en-2-ylheptan-4-amine

1-(1,2-dimethyl-5,6-dihydro-1H-isothiochromen-2-yl)-N-prop-1-en-2-ylheptan-4-amine (PubChem CID 166689151) has the molecular formula C21H35NS and a molecular weight of 333.59 g/mol. Its IUPAC name is 1-(1,2-dimethyl-5,6-dihydro-1H-isothiochromen-2-yl)-N-prop-1-en-2-ylheptan-4-amine.

Molecular Properties

Compound Name1-(1,2-dimethyl-5,6-dihydro-1H-isothiochromen-2-yl)-N-prop-1-en-2-ylheptan-4-amine
PubChem CID166689151
Molecular FormulaC21H35NS
Molecular Weight333.59 g/mol
Exact Mass333.25
IUPAC Name1-(1,2-dimethyl-5,6-dihydro-1H-isothiochromen-2-yl)-N-prop-1-en-2-ylheptan-4-amine
SMILESC=C(C)NC(CCC)CCCS1(C)C=CC2=C(C=CCC2)C1C
InChIInChI=1S/C21H35NS/c1-6-10-20(22-17(2)3)12-9-15-23(5)16-14-19-11-7-8-13-21(19)18(23)4/h8,13-14,16,18,20,22H,2,6-7,9-12,15H2,1,3-5H3
InChIKeySIHKRGSTAPEXEF-UHFFFAOYSA-N
XLogP6.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.59
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-(1,2-dimethyl-5,6-dihydro-1H-isothiochromen-2-yl)-N-prop-1-en-2-ylheptan-4-amine with MolForge

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Launch Full Analysis

Related Compounds

(6Z,8Z,10E)-N-(1-cyclohexa-1,5-dien-1-yl-3-methylbut-3-en-2-yl)-8-[[fluoro(dimethyl)-lambda4-sulfanyl]methyl]-10,11,13-trimethyl-5-methylidenetetradeca-1,6,8,10,12-pentaen-2-amine
CID 166811784
8-Methylsulfanyl-1,2,6,7,8,8a-hexahydroquinoline
CID 132005026
(3E)-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hexa-1,3,5-trien-2-amine
CID 134568403
3-methyl-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine
CID 134568405
(3E)-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,3,5-trien-2-amine
CID 134568442
N-[1-(5-propyl-7,7a-dihydro-1-benzothiophen-3-yl)ethenyl]octadecan-1-amine
CID 137414296
4,4a,6,7,10,10a-hexahydro-3H-phenothiazine;molecular hydrogen
CID 141782609
5-butan-2-ylcyclohexa-1,3-diene;1-[(4-ethylcyclohexa-1,5-dien-1-yl)methylsulfanyl]-N-propylheptan-3-amine
CID 144115092
1-[3-[(3E,5E)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trien-2-yl]cyclohexa-2,4-dien-1-yl]-N-(thian-3-ylmethyl)ethenamine
CID 144253764
N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,5-dien-2-amine
CID 146358971
3-methyl-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,5-dien-2-amine
CID 146358981
1-N-ethenyl-4-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]pent-4-ene-1,4-diamine
CID 146359034

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-dimethyl-5,6-dihydro-1H-isothiochromen-2-yl)-N-prop-1-en-2-ylheptan-4-amine?
The IUPAC name of 1-(1,2-dimethyl-5,6-dihydro-1H-isothiochromen-2-yl)-N-prop-1-en-2-ylheptan-4-amine (CID 166689151) is 1-(1,2-dimethyl-5,6-dihydro-1H-isothiochromen-2-yl)-N-prop-1-en-2-ylheptan-4-amine.
What is the SMILES notation for 1-(1,2-dimethyl-5,6-dihydro-1H-isothiochromen-2-yl)-N-prop-1-en-2-ylheptan-4-amine?
The canonical SMILES for 1-(1,2-dimethyl-5,6-dihydro-1H-isothiochromen-2-yl)-N-prop-1-en-2-ylheptan-4-amine is C=C(C)NC(CCC)CCCS1(C)C=CC2=C(C=CCC2)C1C.
What is the InChIKey of 1-(1,2-dimethyl-5,6-dihydro-1H-isothiochromen-2-yl)-N-prop-1-en-2-ylheptan-4-amine?
The InChIKey is SIHKRGSTAPEXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NS/c1-6-10-20(22-17(2)3)12-9-15-23(5)16-14-19-11-7-8-13-21(19)18(23)4/h8,13-14,16,18,20,22H,2,6-7,9-12,15H2,1,3-5H3.
What are the key properties of 1-(1,2-dimethyl-5,6-dihydro-1H-isothiochromen-2-yl)-N-prop-1-en-2-ylheptan-4-amine?
1-(1,2-dimethyl-5,6-dihydro-1H-isothiochromen-2-yl)-N-prop-1-en-2-ylheptan-4-amine has a molecular weight of 333.59 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dimethyl-5,6-dihydro-1H-isothiochromen-2-yl)-N-prop-1-en-2-ylheptan-4-amine is sourced from PubChem (CID 166689151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).