[5-(6,6-dimethyl-4-prop-1-en-2-yl-1,3,4,5,7,8-hexahydroisothiochromen-3-yl)-1,3-thiazol-2-yl]methanamine

C18H26N2S2 — CID 130239565

IUPAC[5-(6,6-dimethyl-4-prop-1-en-2-yl-1,3,4,5,7,8-hexahydroisothiochromen-3-yl)-1,3-thiazol-2-yl]methanamine
SMILESC=C(C)C1C2=C(CCC(C)(C)C2)CSC1c1cnc(CN)s1
InChIInChI=1S/C18H26N2S2/c1-11(2)16-13-7-18(3,4)6-5-12(13)10-21-17(16)14-9-20-15(8-19)22-14/h9,16-17H,1,5-8,10,19H2,2-4H3
InChIKeyPNSOFYAQEHCKDR-UHFFFAOYSA-N
MW334.55 g/mol
LogP5.09
Rot. Bonds3

About [5-(6,6-dimethyl-4-prop-1-en-2-yl-1,3,4,5,7,8-hexahydroisothiochromen-3-yl)-1,3-thiazol-2-yl]methanamine

[5-(6,6-dimethyl-4-prop-1-en-2-yl-1,3,4,5,7,8-hexahydroisothiochromen-3-yl)-1,3-thiazol-2-yl]methanamine (PubChem CID 130239565) has the molecular formula C18H26N2S2 and a molecular weight of 334.55 g/mol. Its IUPAC name is [5-(6,6-dimethyl-4-prop-1-en-2-yl-1,3,4,5,7,8-hexahydroisothiochromen-3-yl)-1,3-thiazol-2-yl]methanamine.

Molecular Properties

Compound Name[5-(6,6-dimethyl-4-prop-1-en-2-yl-1,3,4,5,7,8-hexahydroisothiochromen-3-yl)-1,3-thiazol-2-yl]methanamine
PubChem CID130239565
Molecular FormulaC18H26N2S2
Molecular Weight334.55 g/mol
Exact Mass334.15
IUPAC Name[5-(6,6-dimethyl-4-prop-1-en-2-yl-1,3,4,5,7,8-hexahydroisothiochromen-3-yl)-1,3-thiazol-2-yl]methanamine
SMILESC=C(C)C1C2=C(CCC(C)(C)C2)CSC1c1cnc(CN)s1
InChIInChI=1S/C18H26N2S2/c1-11(2)16-13-7-18(3,4)6-5-12(13)10-21-17(16)14-9-20-15(8-19)22-14/h9,16-17H,1,5-8,10,19H2,2-4H3
InChIKeyPNSOFYAQEHCKDR-UHFFFAOYSA-N
XLogP5.09
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.55
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [5-(6,6-dimethyl-4-prop-1-en-2-yl-1,3,4,5,7,8-hexahydroisothiochromen-3-yl)-1,3-thiazol-2-yl]methanamine with MolForge

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Launch Full Analysis

Related Compounds

[5-[(1R,4R)-1,2,4-trimethylcyclohexyl]-1,3-thiazol-2-yl]methanamine
CID 70998318
7,7-Dimethyl-2-sulfanylidene-4-(1,3-thiazol-5-yl)-1,3,4,5,6,8-hexahydroquinoline-3-carbonitrile
CID 118210900
N-[[5-[2-(3-methylcyclohexa-1,5-dien-1-yl)propyl]-1,3-thiazol-2-yl]methyl]ethanamine
CID 167018959
6-butyl-5-methyl-6-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[2-[(Z)-prop-1-enyl]sulfanylpropan-2-yl]decan-1-amine
CID 167134893
2-ethyl-N-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]hexan-1-amine
CID 55144256
N-methyl-1-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]cyclohexyl]methanamine
CID 63019110
N-[[1-[(2-methyl-1,3-thiazol-5-yl)methyl]cyclohexyl]methyl]ethanamine
CID 63019111
N-[[1-[(2-methyl-1,3-thiazol-5-yl)methyl]cyclohexyl]methyl]propan-1-amine
CID 63019281
[4-Butyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]cyclohexyl]methanamine
CID 63019455
[1-[(2-Methyl-1,3-thiazol-5-yl)methyl]cyclohexyl]methanamine
CID 63019456
2-methyl-N-[[1-[(2-methyl-1,3-thiazol-5-yl)methyl]cyclohexyl]methyl]propan-2-amine
CID 63019458
2-methyl-N-[[1-[(2-methyl-1,3-thiazol-5-yl)methyl]cyclohexyl]methyl]propan-1-amine
CID 63019459

Frequently Asked Questions

What is the IUPAC name of [5-(6,6-dimethyl-4-prop-1-en-2-yl-1,3,4,5,7,8-hexahydroisothiochromen-3-yl)-1,3-thiazol-2-yl]methanamine?
The IUPAC name of [5-(6,6-dimethyl-4-prop-1-en-2-yl-1,3,4,5,7,8-hexahydroisothiochromen-3-yl)-1,3-thiazol-2-yl]methanamine (CID 130239565) is [5-(6,6-dimethyl-4-prop-1-en-2-yl-1,3,4,5,7,8-hexahydroisothiochromen-3-yl)-1,3-thiazol-2-yl]methanamine.
What is the SMILES notation for [5-(6,6-dimethyl-4-prop-1-en-2-yl-1,3,4,5,7,8-hexahydroisothiochromen-3-yl)-1,3-thiazol-2-yl]methanamine?
The canonical SMILES for [5-(6,6-dimethyl-4-prop-1-en-2-yl-1,3,4,5,7,8-hexahydroisothiochromen-3-yl)-1,3-thiazol-2-yl]methanamine is C=C(C)C1C2=C(CCC(C)(C)C2)CSC1c1cnc(CN)s1.
What is the InChIKey of [5-(6,6-dimethyl-4-prop-1-en-2-yl-1,3,4,5,7,8-hexahydroisothiochromen-3-yl)-1,3-thiazol-2-yl]methanamine?
The InChIKey is PNSOFYAQEHCKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2S2/c1-11(2)16-13-7-18(3,4)6-5-12(13)10-21-17(16)14-9-20-15(8-19)22-14/h9,16-17H,1,5-8,10,19H2,2-4H3.
What are the key properties of [5-(6,6-dimethyl-4-prop-1-en-2-yl-1,3,4,5,7,8-hexahydroisothiochromen-3-yl)-1,3-thiazol-2-yl]methanamine?
[5-(6,6-dimethyl-4-prop-1-en-2-yl-1,3,4,5,7,8-hexahydroisothiochromen-3-yl)-1,3-thiazol-2-yl]methanamine has a molecular weight of 334.55 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6,6-dimethyl-4-prop-1-en-2-yl-1,3,4,5,7,8-hexahydroisothiochromen-3-yl)-1,3-thiazol-2-yl]methanamine is sourced from PubChem (CID 130239565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).