N-[4-[(Z)-2-[(Z)-prop-1-enyl]pent-2-enyl]phenyl]sulfanylpropan-2-amine

C17H25NS — CID 143017052

IUPACN-[4-[(Z)-2-[(Z)-prop-1-enyl]pent-2-enyl]phenyl]sulfanylpropan-2-amine
SMILESC/C=C\C(=C/CC)Cc1ccc(SNC(C)C)cc1
InChIInChI=1S/C17H25NS/c1-5-7-15(8-6-2)13-16-9-11-17(12-10-16)19-18-14(3)4/h5,7-12,14,18H,6,13H2,1-4H3/b7-5-,15-8+
InChIKeyILFKQDLJGLYSJD-VEQUYXNOSA-N
MW275.46 g/mol
LogP5.15
Rot. Bonds7

About N-[4-[(Z)-2-[(Z)-prop-1-enyl]pent-2-enyl]phenyl]sulfanylpropan-2-amine

N-[4-[(Z)-2-[(Z)-prop-1-enyl]pent-2-enyl]phenyl]sulfanylpropan-2-amine (PubChem CID 143017052) has the molecular formula C17H25NS and a molecular weight of 275.46 g/mol. Its IUPAC name is N-[4-[(Z)-2-[(Z)-prop-1-enyl]pent-2-enyl]phenyl]sulfanylpropan-2-amine.

Molecular Properties

Compound NameN-[4-[(Z)-2-[(Z)-prop-1-enyl]pent-2-enyl]phenyl]sulfanylpropan-2-amine
PubChem CID143017052
Molecular FormulaC17H25NS
Molecular Weight275.46 g/mol
Exact Mass275.17
IUPAC NameN-[4-[(Z)-2-[(Z)-prop-1-enyl]pent-2-enyl]phenyl]sulfanylpropan-2-amine
SMILESC/C=C\C(=C/CC)Cc1ccc(SNC(C)C)cc1
InChIInChI=1S/C17H25NS/c1-5-7-15(8-6-2)13-16-9-11-17(12-10-16)19-18-14(3)4/h5,7-12,14,18H,6,13H2,1-4H3/b7-5-,15-8+
InChIKeyILFKQDLJGLYSJD-VEQUYXNOSA-N
XLogP5.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.46
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-2-[(Z)-prop-1-enyl]pent-2-enyl]phenyl]sulfanylpropan-2-amine?
The IUPAC name of N-[4-[(Z)-2-[(Z)-prop-1-enyl]pent-2-enyl]phenyl]sulfanylpropan-2-amine (CID 143017052) is N-[4-[(Z)-2-[(Z)-prop-1-enyl]pent-2-enyl]phenyl]sulfanylpropan-2-amine.
What is the SMILES notation for N-[4-[(Z)-2-[(Z)-prop-1-enyl]pent-2-enyl]phenyl]sulfanylpropan-2-amine?
The canonical SMILES for N-[4-[(Z)-2-[(Z)-prop-1-enyl]pent-2-enyl]phenyl]sulfanylpropan-2-amine is C/C=C\C(=C/CC)Cc1ccc(SNC(C)C)cc1.
What is the InChIKey of N-[4-[(Z)-2-[(Z)-prop-1-enyl]pent-2-enyl]phenyl]sulfanylpropan-2-amine?
The InChIKey is ILFKQDLJGLYSJD-VEQUYXNOSA-N. The full InChI is InChI=1S/C17H25NS/c1-5-7-15(8-6-2)13-16-9-11-17(12-10-16)19-18-14(3)4/h5,7-12,14,18H,6,13H2,1-4H3/b7-5-,15-8+.
What are the key properties of N-[4-[(Z)-2-[(Z)-prop-1-enyl]pent-2-enyl]phenyl]sulfanylpropan-2-amine?
N-[4-[(Z)-2-[(Z)-prop-1-enyl]pent-2-enyl]phenyl]sulfanylpropan-2-amine has a molecular weight of 275.46 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-2-[(Z)-prop-1-enyl]pent-2-enyl]phenyl]sulfanylpropan-2-amine is sourced from PubChem (CID 143017052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).