(Z)-4-methyl-N-[2-methyl-1-[2-[(Z)-2-methylidenehex-4-enyl]-3,4-dihydro-2H-thiopyran-3-yl]propyl]pent-2-en-1-amine

C22H37NS — CID 167159444

IUPAC(Z)-4-methyl-N-[2-methyl-1-[2-[(Z)-2-methylidenehex-4-enyl]-3,4-dihydro-2H-thiopyran-3-yl]propyl]pent-2-en-1-amine
SMILESC=C(C/C=C\C)CC1SC=CCC1C(NC/C=C\C(C)C)C(C)C
InChIInChI=1S/C22H37NS/c1-7-8-12-19(6)16-21-20(13-10-15-24-21)22(18(4)5)23-14-9-11-17(2)3/h7-11,15,17-18,20-23H,6,12-14,16H2,1-5H3/b8-7-,11-9-
InChIKeyBSNPVUHSQNKATP-JCBKOVKPSA-N
MW347.61 g/mol
LogP6.36
Rot. Bonds10

About (Z)-4-methyl-N-[2-methyl-1-[2-[(Z)-2-methylidenehex-4-enyl]-3,4-dihydro-2H-thiopyran-3-yl]propyl]pent-2-en-1-amine

(Z)-4-methyl-N-[2-methyl-1-[2-[(Z)-2-methylidenehex-4-enyl]-3,4-dihydro-2H-thiopyran-3-yl]propyl]pent-2-en-1-amine (PubChem CID 167159444) has the molecular formula C22H37NS and a molecular weight of 347.61 g/mol. Its IUPAC name is (Z)-4-methyl-N-[2-methyl-1-[2-[(Z)-2-methylidenehex-4-enyl]-3,4-dihydro-2H-thiopyran-3-yl]propyl]pent-2-en-1-amine.

Molecular Properties

Compound Name(Z)-4-methyl-N-[2-methyl-1-[2-[(Z)-2-methylidenehex-4-enyl]-3,4-dihydro-2H-thiopyran-3-yl]propyl]pent-2-en-1-amine
PubChem CID167159444
Molecular FormulaC22H37NS
Molecular Weight347.61 g/mol
Exact Mass347.26
IUPAC Name(Z)-4-methyl-N-[2-methyl-1-[2-[(Z)-2-methylidenehex-4-enyl]-3,4-dihydro-2H-thiopyran-3-yl]propyl]pent-2-en-1-amine
SMILESC=C(C/C=C\C)CC1SC=CCC1C(NC/C=C\C(C)C)C(C)C
InChIInChI=1S/C22H37NS/c1-7-8-12-19(6)16-21-20(13-10-15-24-21)22(18(4)5)23-14-9-11-17(2)3/h7-11,15,17-18,20-23H,6,12-14,16H2,1-5H3/b8-7-,11-9-
InChIKeyBSNPVUHSQNKATP-JCBKOVKPSA-N
XLogP6.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.61
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-methyl-N-[2-methyl-1-[2-[(Z)-2-methylidenehex-4-enyl]-3,4-dihydro-2H-thiopyran-3-yl]propyl]pent-2-en-1-amine?
The IUPAC name of (Z)-4-methyl-N-[2-methyl-1-[2-[(Z)-2-methylidenehex-4-enyl]-3,4-dihydro-2H-thiopyran-3-yl]propyl]pent-2-en-1-amine (CID 167159444) is (Z)-4-methyl-N-[2-methyl-1-[2-[(Z)-2-methylidenehex-4-enyl]-3,4-dihydro-2H-thiopyran-3-yl]propyl]pent-2-en-1-amine.
What is the SMILES notation for (Z)-4-methyl-N-[2-methyl-1-[2-[(Z)-2-methylidenehex-4-enyl]-3,4-dihydro-2H-thiopyran-3-yl]propyl]pent-2-en-1-amine?
The canonical SMILES for (Z)-4-methyl-N-[2-methyl-1-[2-[(Z)-2-methylidenehex-4-enyl]-3,4-dihydro-2H-thiopyran-3-yl]propyl]pent-2-en-1-amine is C=C(C/C=C\C)CC1SC=CCC1C(NC/C=C\C(C)C)C(C)C.
What is the InChIKey of (Z)-4-methyl-N-[2-methyl-1-[2-[(Z)-2-methylidenehex-4-enyl]-3,4-dihydro-2H-thiopyran-3-yl]propyl]pent-2-en-1-amine?
The InChIKey is BSNPVUHSQNKATP-JCBKOVKPSA-N. The full InChI is InChI=1S/C22H37NS/c1-7-8-12-19(6)16-21-20(13-10-15-24-21)22(18(4)5)23-14-9-11-17(2)3/h7-11,15,17-18,20-23H,6,12-14,16H2,1-5H3/b8-7-,11-9-.
What are the key properties of (Z)-4-methyl-N-[2-methyl-1-[2-[(Z)-2-methylidenehex-4-enyl]-3,4-dihydro-2H-thiopyran-3-yl]propyl]pent-2-en-1-amine?
(Z)-4-methyl-N-[2-methyl-1-[2-[(Z)-2-methylidenehex-4-enyl]-3,4-dihydro-2H-thiopyran-3-yl]propyl]pent-2-en-1-amine has a molecular weight of 347.61 g/mol, XLogP of 6.36, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-methyl-N-[2-methyl-1-[2-[(Z)-2-methylidenehex-4-enyl]-3,4-dihydro-2H-thiopyran-3-yl]propyl]pent-2-en-1-amine is sourced from PubChem (CID 167159444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).