4-(tert-butylsulfanylamino)-N-[(3R,4E)-5-fluoro-6-methylhepta-4,6-dien-3-yl]cyclohex-2-ene-1-carboxamide

C19H31FN2OS — CID 89073811

IUPAC4-(tert-butylsulfanylamino)-N-[(3R,4E)-5-fluoro-6-methylhepta-4,6-dien-3-yl]cyclohex-2-ene-1-carboxamide
SMILESC=C(C)/C(F)=C\[C@@H](CC)NC(=O)C1C=CC(NSC(C)(C)C)CC1
InChIInChI=1S/C19H31FN2OS/c1-7-15(12-17(20)13(2)3)21-18(23)14-8-10-16(11-9-14)22-24-19(4,5)6/h8,10,12,14-16,22H,2,7,9,11H2,1,3-6H3,(H,21,23)/b17-12+/t14?,15-,16?/m1/s1
InChIKeyWQKZBJDIYDHJID-GQHCWUPGSA-N
MW354.54 g/mol
LogP4.68
Rot. Bonds7

About 4-(tert-butylsulfanylamino)-N-[(3R,4E)-5-fluoro-6-methylhepta-4,6-dien-3-yl]cyclohex-2-ene-1-carboxamide

4-(tert-butylsulfanylamino)-N-[(3R,4E)-5-fluoro-6-methylhepta-4,6-dien-3-yl]cyclohex-2-ene-1-carboxamide (PubChem CID 89073811) has the molecular formula C19H31FN2OS and a molecular weight of 354.54 g/mol. Its IUPAC name is 4-(tert-butylsulfanylamino)-N-[(3R,4E)-5-fluoro-6-methylhepta-4,6-dien-3-yl]cyclohex-2-ene-1-carboxamide.

Molecular Properties

Compound Name4-(tert-butylsulfanylamino)-N-[(3R,4E)-5-fluoro-6-methylhepta-4,6-dien-3-yl]cyclohex-2-ene-1-carboxamide
PubChem CID89073811
Molecular FormulaC19H31FN2OS
Molecular Weight354.54 g/mol
Exact Mass354.21
IUPAC Name4-(tert-butylsulfanylamino)-N-[(3R,4E)-5-fluoro-6-methylhepta-4,6-dien-3-yl]cyclohex-2-ene-1-carboxamide
SMILESC=C(C)/C(F)=C\[C@@H](CC)NC(=O)C1C=CC(NSC(C)(C)C)CC1
InChIInChI=1S/C19H31FN2OS/c1-7-15(12-17(20)13(2)3)21-18(23)14-8-10-16(11-9-14)22-24-19(4,5)6/h8,10,12,14-16,22H,2,7,9,11H2,1,3-6H3,(H,21,23)/b17-12+/t14?,15-,16?/m1/s1
InChIKeyWQKZBJDIYDHJID-GQHCWUPGSA-N
XLogP4.68
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 4-(tert-butylsulfanylamino)-N-[(3R,4E)-5-fluoro-6-methylhepta-4,6-dien-3-yl]cyclohex-2-ene-1-carboxamide?
The IUPAC name of 4-(tert-butylsulfanylamino)-N-[(3R,4E)-5-fluoro-6-methylhepta-4,6-dien-3-yl]cyclohex-2-ene-1-carboxamide (CID 89073811) is 4-(tert-butylsulfanylamino)-N-[(3R,4E)-5-fluoro-6-methylhepta-4,6-dien-3-yl]cyclohex-2-ene-1-carboxamide.
What is the SMILES notation for 4-(tert-butylsulfanylamino)-N-[(3R,4E)-5-fluoro-6-methylhepta-4,6-dien-3-yl]cyclohex-2-ene-1-carboxamide?
The canonical SMILES for 4-(tert-butylsulfanylamino)-N-[(3R,4E)-5-fluoro-6-methylhepta-4,6-dien-3-yl]cyclohex-2-ene-1-carboxamide is C=C(C)/C(F)=C\[C@@H](CC)NC(=O)C1C=CC(NSC(C)(C)C)CC1.
What is the InChIKey of 4-(tert-butylsulfanylamino)-N-[(3R,4E)-5-fluoro-6-methylhepta-4,6-dien-3-yl]cyclohex-2-ene-1-carboxamide?
The InChIKey is WQKZBJDIYDHJID-GQHCWUPGSA-N. The full InChI is InChI=1S/C19H31FN2OS/c1-7-15(12-17(20)13(2)3)21-18(23)14-8-10-16(11-9-14)22-24-19(4,5)6/h8,10,12,14-16,22H,2,7,9,11H2,1,3-6H3,(H,21,23)/b17-12+/t14?,15-,16?/m1/s1.
What are the key properties of 4-(tert-butylsulfanylamino)-N-[(3R,4E)-5-fluoro-6-methylhepta-4,6-dien-3-yl]cyclohex-2-ene-1-carboxamide?
4-(tert-butylsulfanylamino)-N-[(3R,4E)-5-fluoro-6-methylhepta-4,6-dien-3-yl]cyclohex-2-ene-1-carboxamide has a molecular weight of 354.54 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylsulfanylamino)-N-[(3R,4E)-5-fluoro-6-methylhepta-4,6-dien-3-yl]cyclohex-2-ene-1-carboxamide is sourced from PubChem (CID 89073811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).